Diff of the two buildlogs: -- --- b1/build.log 2025-08-29 21:39:10.619827805 +0000 +++ b2/build.log 2025-08-29 22:23:52.839120700 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Fri Aug 29 08:43:11 -12 2025 -I: pbuilder-time-stamp: 1756500191 +I: Current time: Fri Oct 2 18:02:16 +14 2026 +I: pbuilder-time-stamp: 1790913736 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/forky-reproducible-base.tgz] I: copying local configuration @@ -34,53 +34,85 @@ dpkg-source: info: applying script-shebang-line.patch I: Not using root during the build. I: Installing the build-deps -I: user script /srv/workspace/pbuilder/3161808/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/3968686/tmp/hooks/D01_modify_environment starting +debug: Running on ionos15-amd64. +I: Changing host+domainname to test build reproducibility +I: Adding a custom variable just for the fun of it... +I: Changing /bin/sh to bash +'/bin/sh' -> '/bin/bash' +lrwxrwxrwx 1 root root 9 Oct 2 04:02 /bin/sh -> /bin/bash +I: Setting pbuilder2's login shell to /bin/bash +I: Setting pbuilder2's GECOS to second user,second room,second work-phone,second home-phone,second other +I: user script /srv/workspace/pbuilder/3968686/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/3968686/tmp/hooks/D02_print_environment starting I: set - BUILDDIR='/build/reproducible-path' - BUILDUSERGECOS='first user,first room,first work-phone,first home-phone,first other' - BUILDUSERNAME='pbuilder1' - BUILD_ARCH='amd64' - DEBIAN_FRONTEND='noninteractive' - DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=40 ' - DISTRIBUTION='forky' - HOME='/root' - HOST_ARCH='amd64' + BASH=/bin/sh + BASHOPTS=checkwinsize:cmdhist:complete_fullquote:extquote:force_fignore:globasciiranges:globskipdots:hostcomplete:interactive_comments:patsub_replacement:progcomp:promptvars:sourcepath + BASH_ALIASES=() + BASH_ARGC=() + BASH_ARGV=() + BASH_CMDS=() + BASH_LINENO=([0]="12" [1]="0") + BASH_LOADABLES_PATH=/usr/local/lib/bash:/usr/lib/bash:/opt/local/lib/bash:/usr/pkg/lib/bash:/opt/pkg/lib/bash:. + BASH_SOURCE=([0]="/tmp/hooks/D02_print_environment" [1]="/tmp/hooks/D02_print_environment") + BASH_VERSINFO=([0]="5" [1]="2" [2]="37" [3]="1" [4]="release" [5]="x86_64-pc-linux-gnu") + BASH_VERSION='5.2.37(1)-release' + BUILDDIR=/build/reproducible-path + BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other' + BUILDUSERNAME=pbuilder2 + BUILD_ARCH=amd64 + DEBIAN_FRONTEND=noninteractive + DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=42 ' + DIRSTACK=() + DISTRIBUTION=forky + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=x86_64 + HOST_ARCH=amd64 IFS=' ' - INVOCATION_ID='9d37801f15a643e69a6b3105836c5d7e' - LANG='C' - LANGUAGE='en_US:en' - LC_ALL='C' - MAIL='/var/mail/root' - OPTIND='1' - PATH='/usr/sbin:/usr/bin:/sbin:/bin:/usr/games' - PBCURRENTCOMMANDLINEOPERATION='build' - PBUILDER_OPERATION='build' - PBUILDER_PKGDATADIR='/usr/share/pbuilder' - PBUILDER_PKGLIBDIR='/usr/lib/pbuilder' - PBUILDER_SYSCONFDIR='/etc' - PPID='3161808' - PS1='# ' - PS2='> ' + INVOCATION_ID=9e5214c062904655ba874461ce2db1a0 + LANG=C + LANGUAGE=et_EE:et + LC_ALL=C + MACHTYPE=x86_64-pc-linux-gnu + MAIL=/var/mail/root + OPTERR=1 + OPTIND=1 + OSTYPE=linux-gnu + PATH=/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path + PBCURRENTCOMMANDLINEOPERATION=build + PBUILDER_OPERATION=build + PBUILDER_PKGDATADIR=/usr/share/pbuilder + PBUILDER_PKGLIBDIR=/usr/lib/pbuilder + PBUILDER_SYSCONFDIR=/etc + PIPESTATUS=([0]="0") + POSIXLY_CORRECT=y + PPID=3968686 PS4='+ ' - PWD='/' - SHELL='/bin/bash' - SHLVL='2' - SUDO_COMMAND='/usr/bin/timeout -k 18.1h 18h /usr/bin/ionice -c 3 /usr/bin/nice /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.TBL0zh6G/pbuilderrc_E25o --distribution forky --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/forky-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.TBL0zh6G/b1 --logfile b1/build.log gromacs_2025.2-1.dsc' - SUDO_GID='110' - SUDO_HOME='/var/lib/jenkins' - SUDO_UID='105' - SUDO_USER='jenkins' - TERM='unknown' - TZ='/usr/share/zoneinfo/Etc/GMT+12' - USER='root' - _='/usr/bin/systemd-run' - http_proxy='http://46.16.76.132:3128' + PWD=/ + SHELL=/bin/bash + SHELLOPTS=braceexpand:errexit:hashall:interactive-comments:posix + SHLVL=3 + SUDO_COMMAND='/usr/bin/timeout -k 24.1h 24h /usr/bin/ionice -c 3 /usr/bin/nice -n 11 /usr/bin/unshare --uts -- /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.TBL0zh6G/pbuilderrc_BxUB --distribution forky --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/forky-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.TBL0zh6G/b2 --logfile b2/build.log gromacs_2025.2-1.dsc' + SUDO_GID=111 + SUDO_HOME=/var/lib/jenkins + SUDO_UID=106 + SUDO_USER=jenkins + TERM=unknown + TZ=/usr/share/zoneinfo/Etc/GMT-14 + UID=0 + USER=root + _='I: set' + http_proxy=http://213.165.73.152:3128 I: uname -a - Linux ionos1-amd64 6.12.41+deb13-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.12.41-1 (2025-08-12) x86_64 GNU/Linux + Linux i-capture-the-hostname 6.12.41+deb13-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.12.41-1 (2025-08-12) x86_64 GNU/Linux I: ls -l /bin - lrwxrwxrwx 1 root root 7 Aug 10 12:30 /bin -> usr/bin -I: user script /srv/workspace/pbuilder/3161808/tmp/hooks/D02_print_environment finished + lrwxrwxrwx 1 root root 7 Aug 10 2025 /bin -> usr/bin +I: user script /srv/workspace/pbuilder/3968686/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -537,7 +569,7 @@ Get: 339 http://deb.debian.org/debian forky/main amd64 texlive-latex-recommended all 2025.20250727-2 [8455 kB] Get: 340 http://deb.debian.org/debian forky/main amd64 texlive-pictures all 2025.20250727-2 [22.1 MB] Get: 341 http://deb.debian.org/debian forky/main amd64 texlive-latex-extra all 2025.20250727-2 [27.4 MB] -Fetched 404 MB in 30s (13.3 MB/s) +Fetched 404 MB in 9s (44.0 MB/s) Preconfiguring packages ... Selecting previously unselected package libexpat1:amd64. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 19855 files and directories currently installed.) @@ -1637,8 +1669,8 @@ Setting up tzdata (2025b-5) ... Current default time zone: 'Etc/UTC' -Local time is now: Fri Aug 29 20:46:49 UTC 2025. -Universal Time is now: Fri Aug 29 20:46:49 UTC 2025. +Local time is now: Fri Oct 2 04:03:37 UTC 2026. +Universal Time is now: Fri Oct 2 04:03:37 UTC 2026. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up libfontenc1:amd64 (1:1.1.8-1+b2) ... @@ -1964,7 +1996,11 @@ Building tag database... -> Finished parsing the build-deps I: Building the package -I: Running cd /build/reproducible-path/gromacs-2025.2/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-genchanges -S > ../gromacs_2025.2-1_source.changes +I: user script /srv/workspace/pbuilder/3968686/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for forky +I: user script /srv/workspace/pbuilder/3968686/tmp/hooks/A99_set_merged_usr finished +hostname: Name or service not known +I: Running cd /build/reproducible-path/gromacs-2025.2/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-genchanges -S > ../gromacs_2025.2-1_source.changes dpkg-buildpackage: info: source package gromacs dpkg-buildpackage: info: source version 2025.2-1 dpkg-buildpackage: info: source distribution unstable @@ -2174,7 +2210,7 @@ -- Performing Test COMPILER_HAS_DEPRECATED_ATTR - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "8.1.3", minimum required is "4.0.0") found components: pygments -- Found LATEX: /usr/bin/latex --- Configuring done (14.8s) +-- Configuring done (14.6s) -- Generating done (0.8s) -- Build files have been written to: /build/reproducible-path/gromacs-2025.2/build/basic (mkdir -p build/basic-dp; cd build/basic-dp; cmake \ @@ -2373,7 +2409,7 @@ -- Performing Test COMPILER_HAS_DEPRECATED_ATTR - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "8.1.3", minimum required is "4.0.0") found components: pygments -- Found LATEX: /usr/bin/latex --- Configuring done (14.8s) +-- Configuring done (14.5s) -- Generating done (0.8s) -- Build files have been written to: /build/reproducible-path/gromacs-2025.2/build/basic-dp (mkdir -p build/mpi; cd build/mpi; CC=/usr/bin/mpicc CXX=/usr/bin/mpicxx cmake \ @@ -2596,8 +2632,8 @@ -- Performing Test HAVE_NO_IMPLICIT_INT_FLOAT_CONVERSION - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "8.1.3", minimum required is "4.0.0") found components: pygments -- Found LATEX: /usr/bin/latex --- Configuring done (17.3s) --- Generating done (1.0s) +-- Configuring done (20.7s) +-- Generating done (1.1s) -- Build files have been written to: /build/reproducible-path/gromacs-2025.2/build/mpi (mkdir -p build/mpi-dp; cd build/mpi-dp; CC=/usr/bin/mpicc CXX=/usr/bin/mpicxx cmake \ /build/reproducible-path/gromacs-2025.2 -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_RULE_MESSAGES=OFF -DCMAKE_INSTALL_PREFIX="/usr" -DCMAKE_EXE_LINKER_FLAGS="-Wl,-z,relro -Wl,-z,now" -DCMAKE_SKIP_RPATH=ON -DGMX_EXTERNAL_ZLIB=ON -DGMX_USE_MUPARSER=EXTERNAL -DGMX_VERSION_STRING_OF_FORK="Debian-2025.2-1" -DGMX_GIT_VERSION_INFO=OFF -DGMX_HWLOC=ON -DGMX_SIMD=SSE4.1 -DGMX_MPI=ON -DMPIEXEC="/usr/bin/mpiexec" -DGMX_DOUBLE=ON) @@ -2809,12 +2845,12 @@ -- Performing Test COMPILER_HAS_DEPRECATED_ATTR - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "8.1.3", minimum required is "4.0.0") found components: pygments -- Found LATEX: /usr/bin/latex --- Configuring done (16.7s) +-- Configuring done (18.9s) -- Generating done (1.0s) -- Build files have been written to: /build/reproducible-path/gromacs-2025.2/build/mpi-dp touch configure-stamp dh_testdir -/usr/bin/make -j40 -C build/basic +/usr/bin/make -j42 -C build/basic make[1]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.2 -B/build/reproducible-path/gromacs-2025.2/build/basic --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.2/build/basic/CMakeFiles /build/reproducible-path/gromacs-2025.2/build/basic//CMakeFiles/progress.marks @@ -2830,189 +2866,189 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/basic/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/basic/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/basic/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/parser.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/scanner.cpp -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/parser.cpp +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/errhandler.cpp -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/basic/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/basic/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/tmpi_malloc.cpp -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/eigensolver.cpp -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/atomic.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr.cpp +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/scanner.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/gmx_arpack.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/lmfit/lmmin.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr_array.cpp +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr_float.cpp +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: 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src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/abstractoption.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/energyanalysis && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/barrier.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include 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-I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/treesupport.cpp.o -MF CMakeFiles/options.dir/treesupport.cpp.o.d -o CMakeFiles/options.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/treesupport.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 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-Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/scan.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast 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-I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/profile.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/profile.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/profile.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/profile.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/mtf.c cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection 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/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/comm.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/comm.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/comm.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/comm.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 0%] Built target energyanalysis +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/rle.c +[ 0%] Built 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src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy_io.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 0%] Built target energyanalysis +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 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CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/list.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/type.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/scan.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/numa_malloc.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 0%] Built target lmfit_objlib cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy_replicas.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy_system.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/once.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy_tcl.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy_volmaps.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvars_memstream.cpp @@ -3024,9 +3060,7 @@ cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarvalue.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/nr_jacobi.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 4%] Built target thread_mpi -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 4%] Built target linearalgebra +[ 0%] Built target linearalgebra /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" @@ -3040,12 +3074,14 @@ cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/pullutil.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/transformationcoordinate.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 4%] Built target scanner +[ 4%] Built target thread_mpi make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 4%] Built target options +[ 4%] Built target scanner make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' [ 6%] Built target tng_io_obj make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 6%] Built target options +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' [ 8%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend @@ -3068,10 +3104,10 @@ cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/reportgpuusage.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o -MF CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o.d -o CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/computeglobalselement.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -MF CMakeFiles/taskassignment.dir/resourcedivision.cpp.o.d -o CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/resourcedivision.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/taskassignment.cpp.o -MF CMakeFiles/taskassignment.dir/taskassignment.cpp.o.d -o CMakeFiles/taskassignment.dir/taskassignment.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/taskassignment.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/constraintelement.cpp.o -MF CMakeFiles/modularsimulator.dir/constraintelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/constraintelement.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/constraintelement.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/usergpuids.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/taskassignment.cpp.o -MF CMakeFiles/taskassignment.dir/taskassignment.cpp.o.d -o CMakeFiles/taskassignment.dir/taskassignment.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/taskassignment.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/domdechelper.cpp.o -MF CMakeFiles/modularsimulator.dir/domdechelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/domdechelper.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/domdechelper.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/usergpuids.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/energydata.cpp.o -MF CMakeFiles/modularsimulator.dir/energydata.cpp.o.d -o CMakeFiles/modularsimulator.dir/energydata.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/energydata.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -MF CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/expandedensembleelement.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/firstorderpressurecoupling.cpp @@ -3092,10 +3128,10 @@ cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src 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CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/trajectoryelement.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/velocityscalingtemperaturecoupling.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 8%] Built target taskassignment -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' [ 12%] Built target colvars_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 12%] Built target taskassignment +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' [ 14%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' @@ -3935,37 +3971,37 @@ make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f share/template/CMakeFiles/template.dir/build.make share/template/CMakeFiles/template.dir/build -/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build +/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/share/template && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT share/template/CMakeFiles/template.dir/template.cpp.o -MF CMakeFiles/template.dir/template.cpp.o.d -o CMakeFiles/template.dir/template.cpp.o -c /build/reproducible-path/gromacs-2025.2/share/template/template.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/resourceassignment.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/context.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/box.cpp.o -MF CMakeFiles/nblib.dir/box.cpp.o.d -o CMakeFiles/nblib.dir/box.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/box.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/exceptions.cpp -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -MF CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o.d -o CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -c 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/interactions.cpp.o -MF CMakeFiles/nblib.dir/interactions.cpp.o.d -o CMakeFiles/nblib.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/interactions.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include 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/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/mdmodule.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include 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CMakeFiles/nblib.dir/box.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/box.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/session.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -MF CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o.d -o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/nbnxmsetuphelpers.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include 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api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tpr.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particlesequencer.cpp.o -MF CMakeFiles/nblib.dir/particlesequencer.cpp.o.d -o CMakeFiles/nblib.dir/particlesequencer.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/particlesequencer.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particletype.cpp.o -MF CMakeFiles/nblib.dir/particletype.cpp.o.d -o CMakeFiles/nblib.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/particletype.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/simulationstate.cpp.o -MF CMakeFiles/nblib.dir/simulationstate.cpp.o.d -o CMakeFiles/nblib.dir/simulationstate.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/simulationstate.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topologyhelpers.cpp.o -MF CMakeFiles/nblib.dir/topologyhelpers.cpp.o.d -o CMakeFiles/nblib.dir/topologyhelpers.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/topologyhelpers.cpp @@ -4001,8 +4037,8 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -MF CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o.d -o CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/samples/methane-water-integration.cpp @@ -4019,7 +4055,7 @@ make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.2/build/basic/CMakeFiles 0 make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -j40 -C build/basic-dp +/usr/bin/make -j42 -C build/basic-dp make[1]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.2 -B/build/reproducible-path/gromacs-2025.2/build/basic-dp --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.2/build/basic-dp/CMakeFiles /build/reproducible-path/gromacs-2025.2/build/basic-dp//CMakeFiles/progress.marks @@ -4028,29 +4064,29 @@ /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' @@ -4062,163 +4098,163 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY 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/build/reproducible-path/gromacs-2025.2/src/gromacs/selection/parser.cpp /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY 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-c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/scanner.cpp -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr_array.cpp -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr_float.cpp -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/eigensolver.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/errhandler.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/lmfit/lmmin.cpp -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr_stdio.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/bwlzh.c +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/gmx_arpack.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/tmpi_malloc.cpp -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/eigensolver.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c 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/build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/bwlzh.c +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/parser.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/atomic.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/bwt.c -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/atomic.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/gmx_arpack.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/mdrun.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/matrix.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvar.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF 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-Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/abstractoption.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/scanner.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/lock.cpp +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/sparsematrix.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/abstractsection.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/basicoptions.cpp +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoption.cpp.o -MF CMakeFiles/options.dir/filenameoption.cpp.o.d -o CMakeFiles/options.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/filenameoption.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include 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-I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/dict.c make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/sparsematrix.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/abstractsection.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY 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/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/collective.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/collective.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/collective.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/collective.cpp -cd 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/build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_abmd.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_alb.cpp +[ 2%] Built target internal_rpc_xdr +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/rle.c cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong 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-Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/xtc2.c +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/xtc3.c +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/lib/tng_io.c +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_gpath.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/topology.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/topology.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/topology.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/topology.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/lib/md5.c +[ 2%] Built target energyanalysis cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_neuralnetwork.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_protein.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/list.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_rotations.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 2%] Built target energyanalysis cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_torchann.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/type.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_volmaps.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 2%] Built target lmfit_objlib cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvardeps.cpp +[ 2%] Built target lmfit_objlib cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvargrid.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarmodule.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarparams.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarparse.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/scan.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/numa_malloc.cpp [ 2%] Built target mdrun_objlib -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/once.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy_io.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy_replicas.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/lib/tng_io.c -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/lib/md5.c +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/scan.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy_system.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/numa_malloc.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy_tcl.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/once.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy_volmaps.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvars_memstream.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarscript.cpp @@ -4229,9 +4265,9 @@ cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarvalue.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/nr_jacobi.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 6%] Built target thread_mpi +[ 2%] Built target scanner make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 6%] Built target linearalgebra +[ 2%] Built target linearalgebra /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" @@ -4245,9 +4281,7 @@ cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/pullutil.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/transformationcoordinate.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 6%] Built target scanner -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 6%] Built target options +[ 6%] Built target thread_mpi make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' [ 8%] Built target tng_io_obj make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' @@ -4264,19 +4298,13 @@ /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/decidegpuusage.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -MF 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/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -MF CMakeFiles/taskassignment.dir/findallgputasks.cpp.o.d -o CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/findallgputasks.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/reportgpuusage.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -MF CMakeFiles/taskassignment.dir/resourcedivision.cpp.o.d -o CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/resourcedivision.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/taskassignment.cpp.o -MF CMakeFiles/taskassignment.dir/taskassignment.cpp.o.d -o CMakeFiles/taskassignment.dir/taskassignment.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/taskassignment.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/usergpuids.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 10%] Built target options make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' [ 14%] Built target colvars_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' @@ -5135,39 +5171,39 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/box.cpp.o -MF CMakeFiles/nblib.dir/box.cpp.o.d -o CMakeFiles/nblib.dir/box.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/box.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -MF CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o.d -o CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/gmxcalculatorcpu.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/integrator.cpp.o -MF CMakeFiles/nblib.dir/integrator.cpp.o.d -o CMakeFiles/nblib.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/integrator.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/resourceassignment.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/context.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include 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CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/exceptions.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/integrator.cpp.o -MF CMakeFiles/nblib.dir/integrator.cpp.o.d -o CMakeFiles/nblib.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/integrator.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particlesequencer.cpp.o -MF CMakeFiles/nblib.dir/particlesequencer.cpp.o.d -o CMakeFiles/nblib.dir/particlesequencer.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/particlesequencer.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/molecules.cpp.o -MF CMakeFiles/nblib.dir/molecules.cpp.o.d -o CMakeFiles/nblib.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/molecules.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -MF CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o.d -o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/nbnxmsetuphelpers.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/mdsignals.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 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-I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topologyhelpers.cpp.o -MF CMakeFiles/nblib.dir/topologyhelpers.cpp.o.d -o CMakeFiles/nblib.dir/topologyhelpers.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/topologyhelpers.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/session.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topology.cpp.o -MF CMakeFiles/nblib.dir/topology.cpp.o.d -o CMakeFiles/nblib.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/topology.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/status.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/status.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/status.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/status.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/simulationstate.cpp.o -MF CMakeFiles/nblib.dir/simulationstate.cpp.o.d -o CMakeFiles/nblib.dir/simulationstate.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/simulationstate.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/system.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/system.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/system.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/system.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/version.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/version.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/version.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topologyhelpers.cpp.o -MF CMakeFiles/nblib.dir/topologyhelpers.cpp.o.d -o CMakeFiles/nblib.dir/topologyhelpers.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/topologyhelpers.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/workflow.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tpr.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topology.cpp.o -MF CMakeFiles/nblib.dir/topology.cpp.o.d -o CMakeFiles/nblib.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/topology.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/tpr.cpp.o -MF CMakeFiles/nblib.dir/tpr.cpp.o.d -o CMakeFiles/nblib.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tpr.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/virials.cpp.o -MF CMakeFiles/nblib.dir/virials.cpp.o.d -o CMakeFiles/nblib.dir/virials.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/virials.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/calculator.cpp @@ -5195,13 +5231,13 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/samples/argon-forces-integration.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -MF CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o.d -o CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/samples/methane-water-integration.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/samples/argon-forces-integration.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/argon-forces-integration.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/argon-forces-integration.dir/link.d "CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o" -o ../../../bin/argon-forces-integration ../../../lib/libnblib_gmx.so.0.1.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -Wl,-rpath-link,/build/reproducible-path/gromacs-2025.2/build/basic-dp/lib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' @@ -5213,7 +5249,7 @@ make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.2/build/basic-dp/CMakeFiles 0 make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -j40 -C build/basic tests +/usr/bin/make -j42 -C build/basic tests make[1]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.2 -B/build/reproducible-path/gromacs-2025.2/build/basic --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/make -f CMakeFiles/Makefile2 tests @@ -5229,26 +5265,26 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.2/build/basic/src/external/googletest/googletest/CMakeFiles/gtest.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.2/build/basic/src/external/googletest/googletest/CMakeFiles/gtest.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/basic/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" @@ -5262,69 +5298,69 @@ /usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/external/googletest/googletest && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -Dgtest_EXPORTS -I/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -I/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/src/gtest-all.cc -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/basic/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/basic/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. +cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/basic/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/basic/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +[ 0%] Built target internal_rpc_xdr +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 0%] Built target lmfit_objlib +[ 0%] Built target scanner make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' [ 0%] Built target mdrun_objlib -[ 0%] Built target internal_rpc_xdr -[ 0%] Built target scanner -[ 0%] Built target energyanalysis +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build -[ 0%] Built target lmfit_objlib -[ 1%] Built target tng_io_obj -[ 1%] Built target linearalgebra +[ 0%] Built target energyanalysis +[ 0%] Built target linearalgebra /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +[ 1%] Built target tng_io_obj make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 1%] Built target release-version-info +[ 1%] Built target options [ 3%] Built target thread_mpi -[ 3%] Built target release-version-info -[ 3%] Built target options make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' @@ -5340,9 +5376,9 @@ /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" -[ 7%] Built target colvars_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" +[ 7%] Built target colvars_objlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' @@ -5389,17 +5425,17 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. +make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. +make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 61%] Built target argon-forces-integration [ 61%] Built target methane-water-integration +[ 61%] Built target argon-forces-integration cd /build/reproducible-path/gromacs-2025.2/build/basic/src/external/googletest/googletest && /usr/bin/cmake -E cmake_link_script CMakeFiles/gtest.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,--dependency-file=CMakeFiles/gtest.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgtest.so.1.13.0 -o ../../../../lib/libgtest.so.1.13.0 "CMakeFiles/gtest.dir/src/gtest-all.cc.o" cd /build/reproducible-path/gromacs-2025.2/build/basic/src/external/googletest/googletest && /usr/bin/cmake -E cmake_symlink_library ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgtest.so @@ -5459,38 +5495,38 @@ /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build.make api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/depend /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/depend /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend +/usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/testutils/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/testutils/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/testutils/tests/CMakeFiles/testutils-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/testutils/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/testutils/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/depend /usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/depend -/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/CMakeFiles/utility-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/depend /usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/depend cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 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src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/depend /usr/bin/make -f src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build.make src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' @@ -5500,45 +5536,45 @@ cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/nnpot/tests /build/reproducible-path/gromacs-2025.2/build/basic 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src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/depend /usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && 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+make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/timing/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/timing/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/timing/tests/CMakeFiles/timing-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build.make api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build +/usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/depend cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/topology/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/topology/tests/CMakeFiles/topology-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f 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/build/reproducible-path/gromacs-2025.2/build/basic/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem 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/build/reproducible-path/gromacs-2025.2/src/testutils/tests/interactivetest.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/testutils/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -MF CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o.d -o CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/physicalnodecommunicator_mpi.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include 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src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/densityfitting/tests/densityfitting.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.2/build/basic/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem 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/build/reproducible-path/gromacs-2025.2/src/testutils/tests/interactivetest.cpp -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o -MF CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o.d -o CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp +/usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build +/usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/energyreader.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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-DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -MF 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o -MF 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-DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser 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/build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/qmmm/tests/qmmminputgenerator.cpp -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include 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-MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/densityfitting/tests/densityfitting.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/nnpot/tests/nnpot.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/tests/Testing/Temporary\" 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/build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/tests/electricfield.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include 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/build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/tests/bonded.cpp /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o -MF CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o.d -o CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/tests/pairlist.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o -MF CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o.d -o CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/tests/pairlist.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o -MF CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests/pmebsplinetest.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 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src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o -MF CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests/pmebsplinetest.cpp /usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fft/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" 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src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build -/usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fft/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o -MF CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o.d -o CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/arrayrefwithpadding.cpp +/usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build +/usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/build /usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build 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-I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o -MF 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/enerdata.cpp.o -MF CMakeFiles/mdtypes-test.dir/enerdata.cpp.o.d -o CMakeFiles/mdtypes-test.dir/enerdata.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/tests/enerdata.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o -MF CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o.d -o CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdspan/tests/accessor_policy.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/enerdata.cpp.o -MF CMakeFiles/mdtypes-test.dir/enerdata.cpp.o.d -o CMakeFiles/mdtypes-test.dir/enerdata.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/tests/enerdata.cpp +/usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/build +/usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o.d -o CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/tests/abstractoptionstorage.cpp -/usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/build +/usr/bin/make -f src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build.make src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/com.cpp.o -MF CMakeFiles/pbcutil-test.dir/com.cpp.o.d -o CMakeFiles/pbcutil-test.dir/com.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/tests/com.cpp +/usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o -MF CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o.d -o CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests/threadaffinitytest.cpp +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -MF CMakeFiles/random-test.dir/exponentialdistribution.cpp.o.d -o CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/random/tests/exponentialdistribution.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/restraint/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/restraint/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/restraint/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/manager.cpp.o -MF CMakeFiles/restraintpotential-test.dir/manager.cpp.o.d -o CMakeFiles/restraintpotential-test.dir/manager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/restraint/tests/manager.cpp -/usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build -/usr/bin/make -f src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build.make src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tables/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tables/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tables/tests/CMakeFiles/table-test.dir/splinetable.cpp.o -MF CMakeFiles/table-test.dir/splinetable.cpp.o.d -o CMakeFiles/table-test.dir/splinetable.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/tables/tests/splinetable.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/random/tests/exponentialdistribution.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/taskassignment/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/taskassignment/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include 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'/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem 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src/gromacs/compat/tests/CMakeFiles/compat-test.dir/mp11.cpp.o -MF CMakeFiles/compat-test.dir/mp11.cpp.o.d -o CMakeFiles/compat-test.dir/mp11.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/compat/tests/mp11.cpp +/usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pulling/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/gammadistribution.cpp.o -MF 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/utility-mpi-test.dir/link.d "CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o" "CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 64%] Built target restraintpotential-test +[ 62%] Built target utility-mpi-test cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now 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-I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/bias.cpp.o -MF CMakeFiles/awh-test.dir/bias.cpp.o.d -o CMakeFiles/awh-test.dir/bias.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/tests/bias.cpp +[ 64%] Built target restraintpotential-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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-DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o -MF CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gpu_utils/tests/pinnedmemorychecker.cpp [ 64%] Built target testutils-mpi-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/cmake -P CMakeFiles/onlinehelp-test-shared.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test-shared.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../../lib/libonlinehelp-test-shared.a "CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o" "CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" /usr/bin/ranlib ../../../../lib/libonlinehelp-test-shared.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/applied_forces-test.dir/link.txt --verbose=1 [ 64%] Built target onlinehelp-test-shared -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gpu_utils/tests/device_buffer.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gpu_utils/tests/gpueventsynchronizer.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/compat/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/compat-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/domdec-mpi-test.dir/link.d "CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o" "CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 64%] Built target domdec-mpi-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/plumed_applied_forces-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/filenameoption.cpp.o -MF CMakeFiles/options-test.dir/filenameoption.cpp.o.d -o CMakeFiles/options-test.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/tests/filenameoption.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pull-test.dir/link.d "CMakeFiles/pull-test.dir/pull.cpp.o" "CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/pulling.dir/output.cpp.o ../CMakeFiles/pulling.dir/pull.cpp.o ../CMakeFiles/pulling.dir/pull_rotation.cpp.o ../CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o ../CMakeFiles/pulling.dir/pullutil.cpp.o ../CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -o ../../../../bin/pull-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 64%] Built target pull-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar_util.cpp.o -MF CMakeFiles/simd-test.dir/scalar_util.cpp.o.d -o CMakeFiles/simd-test.dir/scalar_util.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/scalar_util.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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'/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/compat/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/compat/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/compat/tests/CMakeFiles/compat-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 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&& /usr/bin/cmake -E cmake_link_script CMakeFiles/applied_forces-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/cmake -P CMakeFiles/mdrunutility-test-shared.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test-shared.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../../lib/libmdrunutility-test-shared.a "CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o" "CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" /usr/bin/ranlib ../../../../lib/libmdrunutility-test-shared.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' [ 64%] Built target mdrunutility-test-shared -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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-I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection 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/build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o 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../../../../bin/taskassignment-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' [ 65%] Built target taskassignment-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/complex.cpp.o -MF CMakeFiles/math-test.dir/complex.cpp.o.d -o CMakeFiles/math-test.dir/complex.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/complex.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/densityfitting/tests/densityfittingforceprovider.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o -MF CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o.d 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Built target pull-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include 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-Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/nnpot/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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/build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/exponentialmovingaverage.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tables/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/table-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/cmake -P CMakeFiles/nblib_test_infrastructure.dir/cmake_clean_target.cmake +[ 65%] Built target compat-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/editconf.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib_test_infrastructure.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp /usr/bin/ar qc ../../../lib/libnblib_test_infrastructure.a CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o /usr/bin/ranlib ../../../lib/libnblib_test_infrastructure.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' [ 65%] Built target nblib_test_infrastructure -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/editconf.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/qmmm/tests/qmmm.cpp -cd 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o -MF CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o.d -o CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/tests/simd_energy_accumulator.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/table-test.dir/link.d "CMakeFiles/table-test.dir/splinetable.cpp.o" "CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/table-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 65%] Built target table-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biasstate.cpp.o -MF CMakeFiles/awh-test.dir/biasstate.cpp.o.d -o CMakeFiles/awh-test.dir/biasstate.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/tests/biasstate.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nnpot_applied_forces-test.dir/link.d "CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nnpot_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 66%] Built target nnpot_applied_forces-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask64.cpp.o -MF CMakeFiles/utility-test.dir/bitmask64.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask64.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/bitmask64.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar_math.cpp.o -MF CMakeFiles/simd-test.dir/scalar_math.cpp.o.d -o CMakeFiles/simd-test.dir/scalar_math.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/scalar_math.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxana-test.dir/link.d "CMakeFiles/gmxana-test.dir/entropy.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o" "CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxana-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 66%] Built target gmxana-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/density_fitting_applied_forces-test.dir/link.d "CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/density_fitting_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o -MF CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o.d -o CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/tests/checkpointdata.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/fft-test.dir/link.d "CMakeFiles/fft-test.dir/fft.cpp.o" "CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fft-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 66%] Built target density_fitting_applied_forces-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/colvars/tests/colvarspreprocessor.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biasgrid.cpp.o -MF CMakeFiles/awh-test.dir/biasgrid.cpp.o.d -o CMakeFiles/awh-test.dir/biasgrid.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/tests/biasgrid.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/tests/kernelsetup.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/testutils-test.dir/link.d "CMakeFiles/testutils-test.dir/interactivetest.cpp.o" "CMakeFiles/testutils-test.dir/naming.cpp.o" "CMakeFiles/testutils-test.dir/refdata_tests.cpp.o" "CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o" "CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o" "CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 65%] Built target testutils-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o -MF CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o.d -o CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/tests/forcebuffers.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask64.cpp.o -MF CMakeFiles/utility-test.dir/bitmask64.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask64.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/bitmask64.cpp /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -MF CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o.d -o CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/enumerationhelpers.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build -[ 66%] Built target pbcutil-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include 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/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/gromacs/options/tests/timeunitmanager.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include 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src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/colvars/tests/colvarsforceprovider.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nonbonded-fep-test.dir/link.d "CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o" "CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nonbonded-fep-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 -lm ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tables/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/table-test.dir/link.txt --verbose=1 +[ 65%] Built target nonbonded-fep-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o -MF CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o.d -o CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/tests/multipletimestepping.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/invertmatrix.cpp.o -MF CMakeFiles/math-test.dir/invertmatrix.cpp.o.d -o CMakeFiles/math-test.dir/invertmatrix.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/invertmatrix.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/matrix.cpp.o -MF CMakeFiles/math-test.dir/matrix.cpp.o.d -o CMakeFiles/math-test.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/matrix.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nnpot_applied_forces-test.dir/link.d "CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nnpot_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 66%] Built target nnpot_applied_forces-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -MF CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o.d -o CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/tests/bias_fep_lambda_state.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/option.cpp.o -MF CMakeFiles/options-test.dir/option.cpp.o.d -o CMakeFiles/options-test.dir/option.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/tests/option.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/table-test.dir/link.d "CMakeFiles/table-test.dir/splinetable.cpp.o" "CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/table-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 66%] Built target table-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/optionsassigner.cpp.o -MF CMakeFiles/options-test.dir/optionsassigner.cpp.o.d -o CMakeFiles/options-test.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/tests/optionsassigner.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include 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src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o -MF CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o.d -o CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/tests/simd_energy_accumulator.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/testsystem.cpp.o -MF CMakeFiles/nbnxm-test.dir/testsystem.cpp.o.d -o 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directory '/build/reproducible-path/gromacs-2025.2/build/basic' [ 66%] Built target mdspan-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/qmmm_applied_forces-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o -MF CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o.d -o CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests/pmetestcommon.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/nbnxm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nbnxm-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/qmmm_applied_forces-test.dir/link.d "CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/qmmm_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/langevin.cpp.o -MF CMakeFiles/mdlib-test.dir/langevin.cpp.o.d -o CMakeFiles/mdlib-test.dir/langevin.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/langevin.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/functions.cpp.o -MF CMakeFiles/math-test.dir/functions.cpp.o.d -o CMakeFiles/math-test.dir/functions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/functions.cpp [ 66%] Built target qmmm_applied_forces-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/langevintestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/langevintestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/langevintestdata.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/langevintestdata.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -P CMakeFiles/mdrun_test_infrastructure.dir/cmake_clean_target.cmake -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun_test_infrastructure.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -/usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/vectypes.cpp.o -MF CMakeFiles/math-test.dir/vectypes.cpp.o.d -o CMakeFiles/math-test.dir/vectypes.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/vectypes.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/listed_forces-test.dir/link.d "CMakeFiles/listed_forces-test.dir/bonded.cpp.o" "CMakeFiles/listed_forces-test.dir/pairs.cpp.o" "CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o" "CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/listed_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 66%] Built target listed_forces-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests 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CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/langevintestrunners.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nbnxm-test.dir/link.d "CMakeFiles/nbnxm-test.dir/exclusions.cpp.o" "CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o" "CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o" "CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o" "CMakeFiles/nbnxm-test.dir/testsystem.cpp.o" "CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/hardware/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/hardware-test.dir/link.txt --verbose=1 -[ 66%] Built target nbnxm-test -cd 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -/usr/bin/ranlib ../../../../lib/libmdrun_test_infrastructure.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 66%] Built target mdrun_test_infrastructure -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/gen_maxwell_velocities.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/gpp_atomtype.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/density_fitting_applied_forces-test.dir/link.d "CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/density_fitting_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 66%] Built target density_fitting_applied_forces-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/ewald/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/ewald-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/nbnxm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nbnxm-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/uniformintdistribution.cpp.o -MF CMakeFiles/random-test.dir/uniformintdistribution.cpp.o.d -o CMakeFiles/random-test.dir/uniformintdistribution.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/random/tests/uniformintdistribution.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_integer.cpp.o -MF CMakeFiles/simd-test.dir/simd_integer.cpp.o.d -o CMakeFiles/simd-test.dir/simd_integer.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd_integer.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/langevin.cpp.o -MF CMakeFiles/mdlib-test.dir/langevin.cpp.o.d -o CMakeFiles/mdlib-test.dir/langevin.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/langevin.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nbnxm-test.dir/link.d "CMakeFiles/nbnxm-test.dir/exclusions.cpp.o" "CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o" "CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o" "CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o" "CMakeFiles/nbnxm-test.dir/testsystem.cpp.o" "CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/ewald-test.dir/link.d "CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o" "CMakeFiles/ewald-test.dir/pmegathertest.cpp.o" "CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o" "CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o" "CMakeFiles/ewald-test.dir/pme.cpp.o" "CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o" "CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/ewald-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/DependInfo.cmake "--color=" +[ 66%] Built target nbnxm-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +[ 67%] Built target ewald-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build make[4]: Entering directory 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -MF CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o.d -o CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/keyvaluetreeserializer.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now 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/build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/logger.cpp.o -MF CMakeFiles/utility-test.dir/logger.cpp.o.d -o CMakeFiles/utility-test.dir/logger.cpp.o -c 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-I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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'/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/DependInfo.cmake "--color=" @@ -6117,205 +6116,232 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx1-test.dir/link.d "CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx1-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 67%] Built target pdb2gmx1-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser 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/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/energyanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o -MF CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o.d -o CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests/legacyenergy.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/energyanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/CMakeFiles/tool-test.dir/DependInfo.cmake "--color=" -[ 70%] Built target pdb2gmx2-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/grompp_directives.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/dump.cpp.o -MF CMakeFiles/tool-test.dir/dump.cpp.o.d -o CMakeFiles/tool-test.dir/dump.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/tools/tests/dump.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/energyanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o -MF CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o.d -o CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests/legacyenergy.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o -c 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-DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/helpwriting.cpp.o -MF CMakeFiles/tool-test.dir/helpwriting.cpp.o.d -o CMakeFiles/tool-test.dir/helpwriting.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/tools/tests/helpwriting.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd 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-I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/readir.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 71%] Built target correlations-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx3-test.dir/link.d "CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx3-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests 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../../../../../bin/colvars_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx2-test.dir/link.d "CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx2-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 67%] Built target colvars_applied_forces-test +[ 67%] Built target pdb2gmx2-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/settimestep.cpp.o -MF CMakeFiles/coordinateio-test.dir/settimestep.cpp.o.d -o CMakeFiles/coordinateio-test.dir/settimestep.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/tests/settimestep.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdtypes-test.dir/link.d "CMakeFiles/mdtypes-test.dir/enerdata.cpp.o" "CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o" "CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o" "CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o" "CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o" "CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdtypes-test ../../../../lib/libtestutils.a 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src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/grompp_directives.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o -MF CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/compressed_x_output.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/energyanalysis-test.dir/link.d "CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o" "CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o" "CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/energyanalysis-test ../../../../lib/libtestutils.a 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/usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/depend -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 74%] Built target mdtypes-test -[ 74%] Built target energyanalysis-test -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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"CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o" "CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o" "CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o" "CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o" "CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o" "CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o" "CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gpu_utils-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser 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Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 75%] Built target gpu_utils-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include 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/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/helpwriting.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gpu_utils-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o -MF CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o.d -o CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/random/tests/uniformrealdistribution.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/awh-test.dir/link.d "CMakeFiles/awh-test.dir/awh_setup.cpp.o" "CMakeFiles/awh-test.dir/bias.cpp.o" "CMakeFiles/awh-test.dir/biasgrid.cpp.o" "CMakeFiles/awh-test.dir/biassharing.cpp.o" "CMakeFiles/awh-test.dir/biasstate.cpp.o" "CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o" "CMakeFiles/awh-test.dir/friction_metric.cpp.o" "CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/awh-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o -MF CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/outputfiles.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o -MF CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/trajectory_writing.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gpu_utils-test.dir/link.d "CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o" "CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o" "CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o" "CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o" "CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o" "CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o" "CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gpu_utils-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 71%] Built target gpu_utils-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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/build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/checkpoint.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/leapfrogtestrunners.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/simd-test.dir/link.d "CMakeFiles/simd-test.dir/base.cpp.o" "CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o" "CMakeFiles/simd-test.dir/scalar.cpp.o" "CMakeFiles/simd-test.dir/scalar_util.cpp.o" "CMakeFiles/simd-test.dir/scalar_math.cpp.o" "CMakeFiles/simd-test.dir/simd.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o" "CMakeFiles/simd-test.dir/simd_integer.cpp.o" "CMakeFiles/simd-test.dir/simd_math.cpp.o" "CMakeFiles/simd-test.dir/simd_memory.cpp.o" "CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/simd4.cpp.o" "CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd4_math.cpp.o" "CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/simd-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 73%] Built target simd-test +cd 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/build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/filemd5.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include 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/usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 75%] Built target tool-test-with-leaks -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/dispersion_correction.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/report_methods.cpp.o -MF CMakeFiles/tool-test.dir/report_methods.cpp.o.d -o CMakeFiles/tool-test.dir/report_methods.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/tools/tests/report_methods.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx3-test.dir/link.d "CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx3-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 74%] Built target pdb2gmx3-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -MF CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/mrcdensitymapheader.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/correlationfunctions/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/correlations-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/readinp.cpp.o -MF CMakeFiles/fileio-test.dir/readinp.cpp.o.d -o CMakeFiles/fileio-test.dir/readinp.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/readinp.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/correlations-test.dir/link.d "CMakeFiles/correlations-test.dir/autocorr.cpp.o" "CMakeFiles/correlations-test.dir/correlationdataset.cpp.o" "CMakeFiles/correlations-test.dir/expfit.cpp.o" "CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o" "CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/correlations-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 75%] Built target correlations-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/timecontrol.cpp.o -MF CMakeFiles/fileio-test.dir/timecontrol.cpp.o.d -o CMakeFiles/fileio-test.dir/timecontrol.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/timecontrol.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o -MF CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o.d -o CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/keyvaluetreetransform.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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-DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/trjconv.cpp.o -MF CMakeFiles/tool-test.dir/trjconv.cpp.o.d -o CMakeFiles/tool-test.dir/trjconv.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/tools/tests/trjconv.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/orires.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/DependInfo.cmake "--color=" @@ -6323,48 +6349,41 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/xvgio.cpp.o -MF CMakeFiles/fileio-test.dir/xvgio.cpp.o.d -o CMakeFiles/fileio-test.dir/xvgio.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/xvgio.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/topology-test.dir/link.d "CMakeFiles/topology-test.dir/atoms.cpp.o" "CMakeFiles/topology-test.dir/exclusionblocks.cpp.o" "CMakeFiles/topology-test.dir/idef.cpp.o" "CMakeFiles/topology-test.dir/index.cpp.o" "CMakeFiles/topology-test.dir/mtop.cpp.o" "CMakeFiles/topology-test.dir/symtab.cpp.o" "CMakeFiles/topology-test.dir/topsort.cpp.o" "CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/topology-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 76%] Built target topology-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/shake.cpp.o -MF CMakeFiles/mdlib-test.dir/shake.cpp.o.d -o CMakeFiles/mdlib-test.dir/shake.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/shake.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-modules-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxpreprocess-test.dir/link.d "CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxpreprocess-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o -MF CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o.d -o CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/tpitest.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/simd-test.dir/link.d "CMakeFiles/simd-test.dir/base.cpp.o" "CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o" "CMakeFiles/simd-test.dir/scalar.cpp.o" "CMakeFiles/simd-test.dir/scalar_util.cpp.o" "CMakeFiles/simd-test.dir/scalar_math.cpp.o" "CMakeFiles/simd-test.dir/simd.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o" "CMakeFiles/simd-test.dir/simd_integer.cpp.o" "CMakeFiles/simd-test.dir/simd_math.cpp.o" "CMakeFiles/simd-test.dir/simd_memory.cpp.o" "CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/simd4.cpp.o" "CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd4_math.cpp.o" "CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/simd-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +[ 78%] Built target gmxpreprocess-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-output-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 82%] Built target simd-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/textwriter.cpp.o -MF CMakeFiles/utility-test.dir/textwriter.cpp.o.d -o CMakeFiles/utility-test.dir/textwriter.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/textwriter.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/typetraits.cpp.o -MF CMakeFiles/utility-test.dir/typetraits.cpp.o.d -o CMakeFiles/utility-test.dir/typetraits.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/typetraits.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +[ 79%] Built target mdrun-output-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/simple_mdrun.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/DependInfo.cmake "--color=" @@ -6372,13 +6391,43 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/domain_decomposition.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/mimic.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-modules-test.dir/link.d "CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o" "CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o" "CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-modules-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/DependInfo.cmake "--color=" +[ 79%] Built target mdrun-modules-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/path.cpp.o -MF CMakeFiles/utility-test.dir/path.cpp.o.d -o CMakeFiles/utility-test.dir/path.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/path.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -MF CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o.d -o CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/physicalnodecommunicator.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 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/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/options-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o -MF CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o.d -o CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/simulationsignal.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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&& /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/range.cpp.o -MF CMakeFiles/utility-test.dir/range.cpp.o.d -o CMakeFiles/utility-test.dir/range.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/range.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/scope_guard.cpp.o -MF CMakeFiles/utility-test.dir/scope_guard.cpp.o.d -o CMakeFiles/utility-test.dir/scope_guard.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/scope_guard.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/options-test.dir/link.d "CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o" "CMakeFiles/options-test.dir/filenameoption.cpp.o" "CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o" "CMakeFiles/options-test.dir/option.cpp.o" "CMakeFiles/options-test.dir/optionsassigner.cpp.o" "CMakeFiles/options-test.dir/repeatingsection.cpp.o" "CMakeFiles/options-test.dir/timeunitmanager.cpp.o" "CMakeFiles/options-test.dir/treesupport.cpp.o" "CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/options-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 80%] Built target options-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o -MF CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o.d -o CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/updategroupscog.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/strconvert.cpp.o -MF CMakeFiles/utility-test.dir/strconvert.cpp.o.d -o CMakeFiles/utility-test.dir/strconvert.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/strconvert.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/analysisdata/tests && /usr/bin/cmake -P CMakeFiles/analysisdata-test-shared.dir/cmake_clean_target.cmake 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/multisimtest.cpp +[ 80%] Built target analysisdata-test-shared +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/stringutil.cpp.o -MF CMakeFiles/utility-test.dir/stringutil.cpp.o.d -o CMakeFiles/utility-test.dir/stringutil.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/stringutil.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/leapfrogtestrunners_gpu.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/DependInfo.cmake "--color=" @@ -6386,45 +6435,27 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/multisimtest.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/replicaexchange.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-modules-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-output-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/tool-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-modules-test.dir/link.d "CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o" "CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o" "CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-modules-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 82%] Built target mdrun-modules-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -MF CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/mrcdensitymapheader.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-output-test.dir/link.d "CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o" "CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o" "CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o" "CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o" "CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-output-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 83%] Built target mdrun-output-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/multisimtest.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/tool-test.dir/link.d "CMakeFiles/tool-test.dir/dump.cpp.o" "CMakeFiles/tool-test.dir/helpwriting.cpp.o" "CMakeFiles/tool-test.dir/make_ndx.cpp.o" "CMakeFiles/tool-test.dir/report_methods.cpp.o" "CMakeFiles/tool-test.dir/trjconv.cpp.o" "CMakeFiles/tool-test.dir/convert-tpr.cpp.o" "CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/tool-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.d "CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-single-rank-algorithms-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -[ 83%] Built target tool-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include 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-DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/mimic.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 80%] Built target mdrun-single-rank-algorithms-test cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/replicaexchange_equivalence.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/pmetest.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/replicaexchange_equivalence.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/DependInfo.cmake "--color=" @@ -6432,13 +6463,6 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/periodicactions.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.d "CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-single-rank-algorithms-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 83%] Built target mdrun-single-rank-algorithms-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/periodicactions_basic.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include 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/build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/periodicactions_basic.cpp +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/depend /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/DependInfo.cmake "--color=" -/usr/bin/ar qc ../../../../lib/libanalysisdata-test-shared.a "CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" -/usr/bin/ranlib ../../../../lib/libanalysisdata-test-shared.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Leaving directory 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'/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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'/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/DependInfo.cmake "--color=" +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-io-test.dir/link.d "CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o" "CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o" "CMakeFiles/mdrun-io-test.dir/grompp.cpp.o" "CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o" "CMakeFiles/mdrun-io-test.dir/termination.cpp.o" "CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-io-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build +[ 80%] Built target mdrun-io-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/freeenergy.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o -MF CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o.d -o CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/wholemoleculetransform.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/coordinateio-test.dir/link.d "CMakeFiles/coordinateio-test.dir/builder.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o" "CMakeFiles/coordinateio-test.dir/register.cpp.o" "CMakeFiles/coordinateio-test.dir/requirements.cpp.o" "CMakeFiles/coordinateio-test.dir/setatoms.cpp.o" "CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o" "CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o" "CMakeFiles/coordinateio-test.dir/settimestep.cpp.o" "CMakeFiles/coordinateio-test.dir/testmodule.cpp.o" "CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/coordinateio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 80%] Built target coordinateio-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/simulator.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/textwriter.cpp.o -MF CMakeFiles/utility-test.dir/textwriter.cpp.o.d -o CMakeFiles/utility-test.dir/textwriter.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/textwriter.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-tpi-test.dir/link.d "CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o" "CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-tpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 80%] Built target mdrun-tpi-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/typetraits.cpp.o -MF CMakeFiles/utility-test.dir/typetraits.cpp.o.d -o CMakeFiles/utility-test.dir/typetraits.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/typetraits.cpp +/usr/bin/c++ -g -O2 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/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o -MF CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o.d -o CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/boxdeformation.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp /usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' @@ -6524,25 +6570,15 @@ /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp 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api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/workflow.cpp.o -MF CMakeFiles/workflow-details-test.dir/workflow.cpp.o.d -o CMakeFiles/workflow-details-test.dir/workflow.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/workflow/tests/workflow.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/runner.cpp /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/DependInfo.cmake "--color=" -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/coordinateio-test.dir/link.d "CMakeFiles/coordinateio-test.dir/builder.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o" "CMakeFiles/coordinateio-test.dir/register.cpp.o" "CMakeFiles/coordinateio-test.dir/requirements.cpp.o" "CMakeFiles/coordinateio-test.dir/setatoms.cpp.o" "CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o" "CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o" "CMakeFiles/coordinateio-test.dir/settimestep.cpp.o" "CMakeFiles/coordinateio-test.dir/testmodule.cpp.o" "CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/coordinateio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 83%] Built target coordinateio-test -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-tpi-test.dir/link.d "CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o" "CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-tpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/runner.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/integrator.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/minimize-test.dir/link.d "CMakeFiles/minimize-test.dir/minimize.cpp.o" "CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/minimize-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 83%] Built target mdrun-tpi-test -[ 83%] Built target minimize-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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api/nblib/tests/CMakeFiles/nblib-setup-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' @@ -6551,8 +6587,16 @@ /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/box.cpp.o -MF CMakeFiles/nblib-setup-test.dir/box.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/box.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/box.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -MF CMakeFiles/nblib-setup-test.dir/interactions.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/interactions.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/status.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -MF CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o.d -o CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/stopsignaler.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/system.cpp.o -MF CMakeFiles/gmxapi-test.dir/system.cpp.o.d -o CMakeFiles/gmxapi-test.dir/system.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/system.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/fileio-test.dir/link.d "CMakeFiles/fileio-test.dir/checkpoint.cpp.o" "CMakeFiles/fileio-test.dir/confio.cpp.o" "CMakeFiles/fileio-test.dir/filemd5.cpp.o" "CMakeFiles/fileio-test.dir/filetypes.cpp.o" "CMakeFiles/fileio-test.dir/matio.cpp.o" "CMakeFiles/fileio-test.dir/mrcserializer.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o" "CMakeFiles/fileio-test.dir/readinp.cpp.o" "CMakeFiles/fileio-test.dir/timecontrol.cpp.o" "CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o" "CMakeFiles/fileio-test.dir/tngio.cpp.o" "CMakeFiles/fileio-test.dir/xvgio.cpp.o" "CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fileio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 82%] Built target fileio-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt --verbose=1 /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/DependInfo.cmake "--color=" @@ -6560,85 +6604,99 @@ /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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"CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o" "CMakeFiles/mdrun-io-test.dir/grompp.cpp.o" "CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o" "CMakeFiles/mdrun-io-test.dir/termination.cpp.o" "CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-io-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 84%] Built target mdrun-io-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -MF CMakeFiles/nblib-setup-test.dir/molecules.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/molecules.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-non-integrator-test.dir/link.txt --verbose=1 /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/depend +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/selection-test.dir/link.d "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" "CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/tests 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/build/reproducible-path/gromacs-2025.2/api/nblib/tests/gmxcalculator.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-test.dir/link.txt --verbose=1 +[ 82%] Built target selection-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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"CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o" "CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdlib-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 84%] Built target mdlib-test cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include 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--verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include 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/build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include 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-Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/topology.cpp.o -MF CMakeFiles/nblib-setup-test.dir/topology.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/topology.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-non-integrator-test.dir/link.d "CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 84%] Built target mdrun-non-integrator-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2025.2/api/nblib/tests/virials.cpp +/usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/bondtypes.cpp -[ 84%] Built target mdrun-non-integrator-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-test.dir/link.d "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 85%] Built target mdrun-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/gmxcalculator.cpp /usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/util/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/util/tests /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build -/usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.2/build/basic 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-I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/setup.cpp.o -MF CMakeFiles/nblib-util-test.dir/setup.cpp.o.d -o CMakeFiles/nblib-util-test.dir/setup.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/util/tests/setup.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-test.dir/link.d "CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 84%] Built target mdrun-multisim-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/traits.cpp.o -MF CMakeFiles/nblib-util-test.dir/traits.cpp.o.d -o CMakeFiles/nblib-util-test.dir/traits.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/util/tests/traits.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now 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'/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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-isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/listedtesthelpers.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/workflow-details-test.dir/link.d "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include 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cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 87%] Built target workflow-details-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/cmdlinehelpwriter.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src 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../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 87%] Built target mdrun-mpi-pme-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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-c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/kernels.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/typetests.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/calculator.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 87%] Built target mdrun-multisim-replex-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem 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/build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/conversions.cpp /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/DependInfo.cmake "--color=" @@ -6646,27 +6704,32 @@ /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -MF CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests/mdmodulesnotifier.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -/usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/depend -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/workflow-details-test.dir/link.d "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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-Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/cmdlinemodulemanager.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/cmdlinemodulemanagertest.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/shiftforces.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-basic-test.dir/link.d "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 87%] Built target mdrun-coordination-basic-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/transformations.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-coupling-test.dir/link.d "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 87%] Built target mdrun-coordination-coupling-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/DependInfo.cmake "--color=" -[ 85%] Built target workflow-details-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-tpr-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests/threadaffinity_mpi.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-coupling-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include 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cmake_link_script CMakeFiles/nblib-tpr-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/DependInfo.cmake "--color=" @@ -6674,53 +6737,33 @@ /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/cmdlinemodulemanagertest.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-constraints-test.dir/link.d "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 87%] Built target mdrun-coordination-constraints-test cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/cmdlineparser.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/cmdlineprogramcontext.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-tpr-test.dir/link.d "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/cmake -E 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/onlinehelp/tests/helpmanager.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-coupling-test.dir/link.d "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 87%] Built target mdrun-coordination-coupling-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/helpers.cpp -cd 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include 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-Wl,--dependency-file=CMakeFiles/mdrun-coordination-basic-test.dir/link.d "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/cmdlineprogramcontext.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1 -[ 87%] Built target mdrun-coordination-basic-test +[ 88%] Built target nblib-tpr-test cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/filenm.cpp.o -MF CMakeFiles/commandline-test.dir/filenm.cpp.o.d -o CMakeFiles/commandline-test.dir/filenm.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/filenm.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/kernels.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/utility-test.dir/link.d "CMakeFiles/utility-test.dir/alignedallocator.cpp.o" "CMakeFiles/utility-test.dir/arrayref.cpp.o" "CMakeFiles/utility-test.dir/booltype.cpp.o" "CMakeFiles/utility-test.dir/bitmask32.cpp.o" "CMakeFiles/utility-test.dir/bitmask64.cpp.o" "CMakeFiles/utility-test.dir/bitmask128.cpp.o" "CMakeFiles/utility-test.dir/cstringutil.cpp.o" "CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o" "CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o" "CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o" "CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o" "CMakeFiles/utility-test.dir/listoflists.cpp.o" "CMakeFiles/utility-test.dir/logger.cpp.o" "CMakeFiles/utility-test.dir/message_string_collector.cpp.o" "CMakeFiles/utility-test.dir/path.cpp.o" "CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o" "CMakeFiles/utility-test.dir/range.cpp.o" "CMakeFiles/utility-test.dir/scope_guard.cpp.o" "CMakeFiles/utility-test.dir/strconvert.cpp.o" "CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o" "CMakeFiles/utility-test.dir/stringutil.cpp.o" "CMakeFiles/utility-test.dir/template_mp.cpp.o" "CMakeFiles/utility-test.dir/textreader.cpp.o" "CMakeFiles/utility-test.dir/textwriter.cpp.o" "CMakeFiles/utility-test.dir/typetraits.cpp.o" "CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/util/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-util-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-util-test.dir/link.d "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 88%] Built target nblib-util-test cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/pargs.cpp.o -MF CMakeFiles/commandline-test.dir/pargs.cpp.o.d -o CMakeFiles/commandline-test.dir/pargs.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/pargs.cpp -[ 88%] Built target utility-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/onlinehelp/tests/helpmanager.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-constraints-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-util-test.dir/link.d "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxapi-test.dir/link.d "CMakeFiles/gmxapi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 88%] Built target gmxapi-test cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/onlinehelp/tests/helpwritercontext.cpp -[ 88%] Built target nblib-util-test cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/typetests.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/fileio-test.dir/link.d "CMakeFiles/fileio-test.dir/checkpoint.cpp.o" "CMakeFiles/fileio-test.dir/confio.cpp.o" "CMakeFiles/fileio-test.dir/filemd5.cpp.o" "CMakeFiles/fileio-test.dir/filetypes.cpp.o" "CMakeFiles/fileio-test.dir/matio.cpp.o" "CMakeFiles/fileio-test.dir/mrcserializer.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o" "CMakeFiles/fileio-test.dir/readinp.cpp.o" "CMakeFiles/fileio-test.dir/timecontrol.cpp.o" "CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o" "CMakeFiles/fileio-test.dir/tngio.cpp.o" "CMakeFiles/fileio-test.dir/xvgio.cpp.o" "CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fileio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 89%] Built target fileio-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/calculator.cpp /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/DependInfo.cmake "--color=" -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-constraints-test.dir/link.d "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build -[ 89%] Built target mdrun-coordination-constraints-test make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -MF CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests/analysisdata.cpp /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/depend @@ -6730,98 +6773,91 @@ /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -MF 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../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integration-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/conversions.cpp -[ 89%] Built target gmxapi-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/shiftforces.cpp -cd 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/build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -MF CMakeFiles/analysisdata-test.dir/arraydata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -c 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -MF CMakeFiles/analysisdata-test.dir/lifetime.cpp.o.d -o CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests/lifetime.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-simulator-comparison-test.dir/link.d "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 89%] Built target mdrun-simulator-comparison-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/dssp.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-integration-test.dir/link.d "CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o" "CMakeFiles/nblib-integration-test.dir/simstate.cpp.o" "CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integration-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-rotation-test.dir/link.d "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrunutility-test.dir/link.d "CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o" "CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o" "CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 89%] Built target nblib-integration-test +[ 88%] Built target mdrun-rotation-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/distance.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/dssp.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/extract_cluster.cpp -[ 89%] Built target mdrunutility-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/selection/tests && /usr/bin/cmake -E 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/hbond.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-rotation-test.dir/link.d 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/msd.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 -[ 89%] Built target mdrun-rotation-test +[ 88%] Built target mdrun-simulator-comparison-test cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/pairdist.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrunutility-mpi-test.dir/link.d "CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o" "CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 91%] Built target mdrunutility-mpi-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integrator-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/rdf.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/selection-test.dir/link.d "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/sasa.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 91%] Built target selection-test cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem 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/build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/select.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/onlinehelp-test.dir/link.d "CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o" "CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/onlinehelp-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrunutility-test.dir/link.d "CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o" "CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o" "CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 92%] Built target onlinehelp-test +[ 88%] Built target mdrunutility-test cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/scattering.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-integrator-test.dir/link.d "CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o" "CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integrator-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 88%] Built target nblib-integrator-test cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/topologyinformation.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-mpi-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trajectory.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-vsites-test.dir/link.d "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trajectory.cpp -[ 92%] Built target mdrun-vsites-test +[ 88%] Built target mdrun-vsites-test cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include 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-Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/unionfind.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/plumed_md-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_md-test.dir/link.d "CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o" "CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o" "CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/plumed_md-test ../../../../../lib/libtestutils.a ../../../../../lib/libmdrun_test_infrastructure.a -ldl ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrunutility-mpi-test.dir/link.d "CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o" "CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 92%] Built target plumed_md-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/math-test.dir/link.txt --verbose=1 +[ 89%] Built target mdrunutility-mpi-test /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/math-test.dir/link.d "CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o" "CMakeFiles/math-test.dir/boxmatrix.cpp.o" "CMakeFiles/math-test.dir/complex.cpp.o" "CMakeFiles/math-test.dir/coordinatetransformation.cpp.o" "CMakeFiles/math-test.dir/densityfit.cpp.o" "CMakeFiles/math-test.dir/dofit.cpp.o" "CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o" "CMakeFiles/math-test.dir/functions.cpp.o" "CMakeFiles/math-test.dir/gausstransform.cpp.o" "CMakeFiles/math-test.dir/densityfittingforce.cpp.o" "CMakeFiles/math-test.dir/invertmatrix.cpp.o" "CMakeFiles/math-test.dir/matrix.cpp.o" "CMakeFiles/math-test.dir/multidimarray.cpp.o" "CMakeFiles/math-test.dir/neldermead.cpp.o" "CMakeFiles/math-test.dir/optimization.cpp.o" "CMakeFiles/math-test.dir/paddedvector.cpp.o" "CMakeFiles/math-test.dir/vectypes.cpp.o" "CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/math-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 93%] Built target math-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test.dir/link.txt --verbose=1 +[ 91%] Built target math-test +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/onlinehelp-test.dir/link.d "CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o" "CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/onlinehelp-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 94%] Built target mdrun-multisim-replex-equivalence-test +[ 92%] Built target onlinehelp-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-fep-test.dir/link.d "CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o" "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 96%] Built target mdrun-fep-test +[ 93%] Built target mdrun-fep-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/plumed_md-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_md-test.dir/link.d "CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o" "CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o" "CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/plumed_md-test ../../../../../lib/libtestutils.a ../../../../../lib/libmdrun_test_infrastructure.a -ldl ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 93%] Built target plumed_md-test cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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'/build/reproducible-path/gromacs-2025.2/build/basic' +[ 94%] Built target commandline-test +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/utility-test.dir/link.d "CMakeFiles/utility-test.dir/alignedallocator.cpp.o" "CMakeFiles/utility-test.dir/arrayref.cpp.o" "CMakeFiles/utility-test.dir/booltype.cpp.o" "CMakeFiles/utility-test.dir/bitmask32.cpp.o" "CMakeFiles/utility-test.dir/bitmask64.cpp.o" "CMakeFiles/utility-test.dir/bitmask128.cpp.o" "CMakeFiles/utility-test.dir/cstringutil.cpp.o" "CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o" "CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o" "CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o" "CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o" "CMakeFiles/utility-test.dir/listoflists.cpp.o" "CMakeFiles/utility-test.dir/logger.cpp.o" "CMakeFiles/utility-test.dir/message_string_collector.cpp.o" "CMakeFiles/utility-test.dir/path.cpp.o" "CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o" "CMakeFiles/utility-test.dir/range.cpp.o" "CMakeFiles/utility-test.dir/scope_guard.cpp.o" "CMakeFiles/utility-test.dir/strconvert.cpp.o" "CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o" "CMakeFiles/utility-test.dir/stringutil.cpp.o" "CMakeFiles/utility-test.dir/template_mp.cpp.o" "CMakeFiles/utility-test.dir/textreader.cpp.o" "CMakeFiles/utility-test.dir/textwriter.cpp.o" "CMakeFiles/utility-test.dir/typetraits.cpp.o" "CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 96%] Built target utility-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 97%] Built target mdrun-multisim-replex-equivalence-test /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-pull-test.dir/link.d "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 97%] Built target commandline-test [ 97%] Built target mdrun-pull-test cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/analysisdata-test.dir/link.d "CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o" "CMakeFiles/analysisdata-test.dir/arraydata.cpp.o" "CMakeFiles/analysisdata-test.dir/average.cpp.o" "CMakeFiles/analysisdata-test.dir/histogram.cpp.o" "CMakeFiles/analysisdata-test.dir/lifetime.cpp.o" "CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/analysisdata-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 @@ -6840,14 +6876,14 @@ make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib-tests.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' [ 97%] Built target nblib-tests -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/trajectoryanalysis-test.dir/link.d "CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o" 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../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/trajectoryanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 98%] Built target trajectoryanalysis-test cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-listed-forces-test.dir/link.d "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-listed-forces-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[100%] Built target nblib-listed-forces-test +[ 98%] Built target nblib-listed-forces-test +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/trajectoryanalysis-test.dir/link.d "CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/trajectoryanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[100%] Built target trajectoryanalysis-test /usr/bin/make -f CMakeFiles/tests.dir/build.make CMakeFiles/tests.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/CMakeFiles/tests.dir/DependInfo.cmake "--color=" @@ -6914,7 +6950,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -9191441 +1: Setting the LD random seed to 2079848414 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -6939,10 +6975,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 2.787 1.393 200.0 +1: Time: 0.027 0.014 199.1 1: (ns/day) (hour/ns) -1: Performance: 0.363 66.062 -1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (1818 ms) +1: Performance: 37.356 0.642 +1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (273 ms) 1: [ RUN ] GmxApiTest.RunnerBasicMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -6975,7 +7011,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -1669624105 +1: Setting the LD random seed to -1595542536 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7000,10 +7036,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.124 0.062 199.7 +1: Time: 0.011 0.006 197.4 1: (ns/day) (hour/ns) -1: Performance: 8.135 2.950 -1: [ OK ] GmxApiTest.RunnerBasicMD (655 ms) +1: Performance: 91.410 0.263 +1: [ OK ] GmxApiTest.RunnerBasicMD (319 ms) 1: [ RUN ] GmxApiTest.RunnerReinitialize 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -7040,7 +7076,7 @@ 1: 1: Received the remote INT/TERM signal, stopping within 200 steps 1: -1: Setting the LD random seed to -1116120642 +1: Setting the LD random seed to -1074832908 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7065,9 +7101,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.071 0.035 199.7 +1: Time: 0.010 0.005 198.5 1: (ns/day) (hour/ns) -1: Performance: 99.836 0.240 +1: Performance: 684.106 0.035 1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 @@ -7086,10 +7122,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.408 0.204 199.9 +1: Time: 0.011 0.005 198.1 1: (ns/day) (hour/ns) -1: Performance: 17.369 1.382 -1: [ OK ] GmxApiTest.RunnerReinitialize (519 ms) +1: Performance: 665.841 0.036 +1: [ OK ] GmxApiTest.RunnerReinitialize (297 ms) 1: [ RUN ] GmxApiTest.RunnerChainedMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -7122,7 +7158,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to 1605883647 +1: Setting the LD random seed to 1995961789 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7147,9 +7183,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.522 0.261 199.9 +1: Time: 0.008 0.004 197.0 1: (ns/day) (hour/ns) -1: Performance: 1.937 12.387 +1: Performance: 118.677 0.202 1: trr version: GMX_trn_file (single precision) 1: 1: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -7189,11 +7225,11 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.479 0.240 200.0 +1: Time: 0.008 0.004 198.5 1: (ns/day) (hour/ns) -1: Performance: 2.113 11.356 +1: Performance: 118.465 0.203 1: -1: [ OK ] GmxApiTest.RunnerChainedMD (870 ms) +1: [ OK ] GmxApiTest.RunnerChainedMD (242 ms) 1: [ RUN ] GmxApiTest.Status 1: [ OK ] GmxApiTest.Status (0 ms) 1: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient @@ -7228,7 +7264,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 4 steps, 0.0 ps. -1: Setting the LD random seed to 2108667883 +1: Setting the LD random seed to -1819279561 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7253,9 +7289,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.822 0.411 200.0 +1: Time: 0.009 0.005 197.4 1: (ns/day) (hour/ns) -1: Performance: 2.052 11.693 +1: Performance: 175.857 0.136 1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 1: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps @@ -7274,10 +7310,10 @@ 1: 4 steps, 0.0 ps. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.028 0.014 199.0 +1: Time: 0.008 0.004 197.3 1: (ns/day) (hour/ns) -1: Performance: 24.173 0.993 -1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (765 ms) +1: Performance: 83.098 0.289 +1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (265 ms) 1: [ RUN ] GmxApiTest.SystemConstruction 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -7296,7 +7332,7 @@ 1: 1: 1: There were 2 NOTEs -1: Setting the LD random seed to -293609026 +1: Setting the LD random seed to -1384490033 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7317,17 +7353,17 @@ 1: Note that mdrun will redetermine rlist based on the actual pair-list setup 1: 1: This run will generate roughly 0 Mb of data -1: [ OK ] GmxApiTest.SystemConstruction (239 ms) +1: [ OK ] GmxApiTest.SystemConstruction (207 ms) 1: [ RUN ] GmxApiTest.SaneVersionComparisons 1: [ OK ] GmxApiTest.SaneVersionComparisons (0 ms) 1: [ RUN ] GmxApiTest.VersionNamed0_1_Features 1: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) -1: [----------] 9 tests from GmxApiTest (4869 ms total) +1: [----------] 9 tests from GmxApiTest (1606 ms total) 1: 1: [----------] Global test environment tear-down -1: [==========] 9 tests from 1 test suite ran. (4980 ms total) +1: [==========] 9 tests from 1 test suite ran. (1631 ms total) 1: [ PASSED ] 9 tests. - 1/92 Test #1: GmxapiExternalInterfaceTests .............. Passed 5.02 sec + 1/92 Test #1: GmxapiExternalInterfaceTests .............. Passed 1.65 sec test 2 Start 2: GmxapiInternalInterfaceTests @@ -7355,7 +7391,7 @@ 2: 2: 2: There were 2 NOTEs -2: Setting the LD random seed to -1075386506 +2: Setting the LD random seed to -541067283 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: @@ -7376,7 +7412,7 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: [ OK ] GmxApiTest.BuildApiWorkflowImpl (232 ms) +2: [ OK ] GmxApiTest.BuildApiWorkflowImpl (212 ms) 2: [ RUN ] GmxApiTest.CreateApiWorkflow 2: Generating 1-4 interactions: fudge = 0.5 2: @@ -7395,7 +7431,7 @@ 2: 2: 2: There were 2 NOTEs -2: Setting the LD random seed to -539042469 +2: Setting the LD random seed to 532395999 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: @@ -7416,13 +7452,13 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: [ OK ] GmxApiTest.CreateApiWorkflow (227 ms) -2: [----------] 2 tests from GmxApiTest (460 ms total) +2: [ OK ] GmxApiTest.CreateApiWorkflow (202 ms) +2: [----------] 2 tests from GmxApiTest (414 ms total) 2: 2: [----------] Global test environment tear-down -2: [==========] 2 tests from 1 test suite ran. (494 ms total) +2: [==========] 2 tests from 1 test suite ran. (436 ms total) 2: [ PASSED ] 2 tests. - 2/92 Test #2: GmxapiInternalInterfaceTests .............. Passed 0.51 sec + 2/92 Test #2: GmxapiInternalInterfaceTests .............. Passed 0.45 sec test 3 Start 3: NbLibListedForcesTests @@ -7445,10 +7481,10 @@ 3: [ RUN ] NBlibTest.GmxToNblibConversionAllTypes 3: [ OK ] NBlibTest.GmxToNblibConversionAllTypes (0 ms) 3: [ RUN ] NBlibTest.EndToEndListedComparison -3: [ OK ] NBlibTest.EndToEndListedComparison (1 ms) +3: [ OK ] NBlibTest.EndToEndListedComparison (0 ms) 3: [ RUN ] NBlibTest.shiftForcesAreCorrect -3: [ OK ] NBlibTest.shiftForcesAreCorrect (14 ms) -3: [----------] 8 tests from NBlibTest (16 ms total) +3: [ OK ] NBlibTest.shiftForcesAreCorrect (13 ms) +3: [----------] 8 tests from NBlibTest (14 ms total) 3: 3: [----------] 1 test from Kernels 3: [ RUN ] Kernels.HarmonicScalarKernelCanCompute @@ -7475,7 +7511,7 @@ 3: [ OK ] ThreeCenter.ListedForcesQuarticAngleTest (0 ms) 3: [ RUN ] ThreeCenter.ListedForcesRestrictedAngleTest 3: [ OK ] ThreeCenter.ListedForcesRestrictedAngleTest (0 ms) -3: [----------] 7 tests from ThreeCenter (3 ms total) +3: [----------] 7 tests from ThreeCenter (0 ms total) 3: 3: [----------] 5 tests from TwoCenter 3: [ RUN ] TwoCenter.ListedForcesHarmonicBondTest @@ -7485,10 +7521,10 @@ 3: [ RUN ] TwoCenter.ListedForcesCubicBondTest 3: [ OK ] TwoCenter.ListedForcesCubicBondTest (0 ms) 3: [ RUN ] TwoCenter.ListedForcesMorseBondTest -3: [ OK ] TwoCenter.ListedForcesMorseBondTest (1 ms) +3: [ OK ] TwoCenter.ListedForcesMorseBondTest (0 ms) 3: [ RUN ] TwoCenter.ListedForcesFeneBondTest 3: [ OK ] TwoCenter.ListedForcesFeneBondTest (0 ms) -3: [----------] 5 tests from TwoCenter (2 ms total) +3: [----------] 5 tests from TwoCenter (0 ms total) 3: 3: [----------] 5 tests from ListedExampleData 3: [ RUN ] ListedExampleData.ComputeHarmonicBondForces @@ -7501,7 +7537,7 @@ 3: [ OK ] ListedExampleData.CanReduceForces (0 ms) 3: [ RUN ] ListedExampleData.CanReduceEnergies 3: [ OK ] ListedExampleData.CanReduceEnergies (0 ms) -3: [----------] 5 tests from ListedExampleData (2 ms total) +3: [----------] 5 tests from ListedExampleData (0 ms total) 3: 3: [----------] 1 test from LinearChainDataFixture 3: [ RUN ] LinearChainDataFixture.Multithreading @@ -7586,9 +7622,9 @@ 3: [----------] 1 test from ListedTransformations (0 ms total) 3: 3: [----------] Global test environment tear-down -3: [==========] 44 tests from 22 test suites ran. (27 ms total) +3: [==========] 44 tests from 22 test suites ran. (17 ms total) 3: [ PASSED ] 44 tests. - 3/92 Test #3: NbLibListedForcesTests .................... Passed 0.10 sec + 3/92 Test #3: NbLibListedForcesTests .................... Passed 0.03 sec test 4 Start 4: NbLibSamplesTestArgon @@ -7755,7 +7791,7 @@ 7: [ OK ] NBlibTest.TopologyInvalidParticleInInteractionThrows (0 ms) 7: [ RUN ] NBlibTest.toGmxExclusionBlockWorks 7: [ OK ] NBlibTest.toGmxExclusionBlockWorks (0 ms) -7: [----------] 41 tests from NBlibTest (3 ms total) +7: [----------] 41 tests from NBlibTest (2 ms total) 7: 7: [----------] 15 tests from NbnxmSetupTest 7: [ RUN ] NbnxmSetupTest.findNumEnergyGroups @@ -7796,9 +7832,9 @@ 7: [----------] 1 test from VirialsTest (0 ms total) 7: 7: [----------] Global test environment tear-down -7: [==========] 57 tests from 3 test suites ran. (3 ms total) +7: [==========] 57 tests from 3 test suites ran. (2 ms total) 7: [ PASSED ] 57 tests. - 7/92 Test #7: NbLibSetupTests ........................... Passed 0.04 sec + 7/92 Test #7: NbLibSetupTests ........................... Passed 0.03 sec test 8 Start 8: NbLibTprTests @@ -7843,7 +7879,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.SimDBTprIsCreated (11 ms) +8: [ OK ] TprReaderTest.SimDBTprIsCreated (7 ms) 8: [ RUN ] TprReaderTest.Spc2Reads 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_Spc2Reads_input.mdp]: @@ -7889,7 +7925,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.Spc2Reads (9 ms) +8: [ OK ] TprReaderTest.Spc2Reads (5 ms) 8: [ RUN ] TprReaderTest.ArgonImportedDataIsCorrect 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_ArgonImportedDataIsCorrect_input.mdp]: @@ -7925,7 +7961,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (18 ms) +8: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (5 ms) 8: [ RUN ] TprReaderTest.FCfromTprDataWorks 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_FCfromTprDataWorks_input.mdp]: @@ -7961,13 +7997,13 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.FCfromTprDataWorks (10 ms) -8: [----------] 4 tests from TprReaderTest (49 ms total) +8: [ OK ] TprReaderTest.FCfromTprDataWorks (5 ms) +8: [----------] 4 tests from TprReaderTest (24 ms total) 8: 8: [----------] Global test environment tear-down -8: [==========] 4 tests from 1 test suite ran. (72 ms total) +8: [==========] 4 tests from 1 test suite ran. (42 ms total) 8: [ PASSED ] 4 tests. - 8/92 Test #8: NbLibTprTests ............................. Passed 0.09 sec + 8/92 Test #8: NbLibTprTests ............................. Passed 0.05 sec test 9 Start 9: NbLibIntegrationTests @@ -7978,7 +8014,7 @@ 9: [----------] Global test environment set-up. 9: [----------] 20 tests from NBlibTest 9: [ RUN ] NBlibTest.GmxForceCalculatorCanCompute -9: [ OK ] NBlibTest.GmxForceCalculatorCanCompute (1 ms) +9: [ OK ] NBlibTest.GmxForceCalculatorCanCompute (0 ms) 9: [ RUN ] NBlibTest.ArgonVirialsAreCorrect 9: [ OK ] NBlibTest.ArgonVirialsAreCorrect (0 ms) 9: [ RUN ] NBlibTest.ArgonEnergiesAreCorrect @@ -8017,12 +8053,12 @@ 9: [ OK ] NBlibTest.SimulationStateHasCorrectCoordinates (0 ms) 9: [ RUN ] NBlibTest.SimulationStateHasCorrectVelocities 9: [ OK ] NBlibTest.SimulationStateHasCorrectVelocities (0 ms) -9: [----------] 20 tests from NBlibTest (7 ms total) +9: [----------] 20 tests from NBlibTest (4 ms total) 9: 9: [----------] Global test environment tear-down -9: [==========] 20 tests from 1 test suite ran. (7 ms total) +9: [==========] 20 tests from 1 test suite ran. (5 ms total) 9: [ PASSED ] 20 tests. - 9/92 Test #9: NbLibIntegrationTests ..................... Passed 0.02 sec + 9/92 Test #9: NbLibIntegrationTests ..................... Passed 0.01 sec test 10 Start 10: NbLibIntegratorTests @@ -8058,7 +8094,7 @@ 11: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithEquivalentOutput 11: [ OK ] InteractiveTestHelperTest.ChecksSessionWithEquivalentOutput (0 ms) 11: [ RUN ] InteractiveTestHelperTest.DetectsIncorrectOutput -11: [ OK ] InteractiveTestHelperTest.DetectsIncorrectOutput (1 ms) +11: [ OK ] InteractiveTestHelperTest.DetectsIncorrectOutput (0 ms) 11: [ RUN ] InteractiveTestHelperTest.DetectsMissingOutput 11: [ OK ] InteractiveTestHelperTest.DetectsMissingOutput (0 ms) 11: [ RUN ] InteractiveTestHelperTest.DetectsMissingFinalOutput @@ -8069,7 +8105,7 @@ 11: [ OK ] InteractiveTestHelperTest.DetectsMissingInput (0 ms) 11: [ RUN ] InteractiveTestHelperTest.DetectsExtraInput 11: [ OK ] InteractiveTestHelperTest.DetectsExtraInput (0 ms) -11: [----------] 10 tests from InteractiveTestHelperTest (5 ms total) +11: [----------] 10 tests from InteractiveTestHelperTest (2 ms total) 11: 11: [----------] 10 tests from NameOfTestFromTupleTest 11: [ RUN ] NameOfTestFromTupleTest.WorksWithEmptyTuple @@ -8115,7 +8151,7 @@ 11: [ RUN ] ReferenceDataTest.HandlesVectorData 11: [ OK ] ReferenceDataTest.HandlesVectorData (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesSequenceData -11: [ OK ] ReferenceDataTest.HandlesSequenceData (1 ms) +11: [ OK ] ReferenceDataTest.HandlesSequenceData (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesSequenceOfCustomData 11: [ OK ] ReferenceDataTest.HandlesSequenceOfCustomData (0 ms) 11: [ RUN ] ReferenceDataTest.CheckSequenceArrayRef @@ -8129,7 +8165,7 @@ 11: [ RUN ] ReferenceDataTest.HandlesIncorrectDataType 11: [ OK ] ReferenceDataTest.HandlesIncorrectDataType (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesMissingData -11: [ OK ] ReferenceDataTest.HandlesMissingData (1 ms) +11: [ OK ] ReferenceDataTest.HandlesMissingData (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUncheckedData 11: [ OK ] ReferenceDataTest.HandlesUncheckedData (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUncheckedDataInSequence @@ -8178,7 +8214,7 @@ 11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries 11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (0 ms) -11: [----------] 37 tests from ReferenceDataTest (11 ms total) +11: [----------] 37 tests from ReferenceDataTest (7 ms total) 11: 11: [----------] 7 tests from FloatingPointDifferenceTest 11: [ RUN ] FloatingPointDifferenceTest.HandlesEqualValues @@ -8220,9 +8256,9 @@ 11: [----------] 4 tests from XvgTests (1 ms total) 11: 11: [----------] Global test environment tear-down -11: [==========] 75 tests from 7 test suites ran. (18 ms total) +11: [==========] 75 tests from 7 test suites ran. (12 ms total) 11: [ PASSED ] 75 tests. -11/92 Test #11: TestUtilsUnitTests ........................ Passed 0.03 sec +11/92 Test #11: TestUtilsUnitTests ........................ Passed 0.02 sec test 12 Start 12: TestUtilsMpiUnitTests @@ -8237,7 +8273,7 @@ 12: [----------] 1 test from MpiSelfTest (0 ms total) 12: 12: [----------] Global test environment tear-down -12: [==========] 1 test from 1 test suite ran. (1 ms total) +12: [==========] 1 test from 1 test suite ran. (0 ms total) 12: [ PASSED ] 1 test. 12/92 Test #12: TestUtilsMpiUnitTests ..................... Passed 0.01 sec test 13 @@ -8910,7 +8946,7 @@ 13: [ OK ] KeyValueTreeSerializerTest.ObjectWithArrays (0 ms) 13: [ RUN ] KeyValueTreeSerializerTest.ObjectWithObjects 13: [ OK ] KeyValueTreeSerializerTest.ObjectWithObjects (0 ms) -13: [----------] 4 tests from KeyValueTreeSerializerTest (2 ms total) +13: [----------] 4 tests from KeyValueTreeSerializerTest (0 ms total) 13: 13: [----------] 7 tests from TreeValueTransformTest 13: [ RUN ] TreeValueTransformTest.SimpleTransforms @@ -8918,7 +8954,7 @@ 13: [ RUN ] TreeValueTransformTest.SimpleTransformsCaseAndDashInsensitive 13: [ OK ] TreeValueTransformTest.SimpleTransformsCaseAndDashInsensitive (0 ms) 13: [ RUN ] TreeValueTransformTest.SimpleTransformsToObject -13: [ OK ] TreeValueTransformTest.SimpleTransformsToObject (1 ms) +13: [ OK ] TreeValueTransformTest.SimpleTransformsToObject (0 ms) 13: [ RUN ] TreeValueTransformTest.ObjectFromString 13: [ OK ] TreeValueTransformTest.ObjectFromString (0 ms) 13: [ RUN ] TreeValueTransformTest.ObjectFromMultipleStrings @@ -8927,7 +8963,7 @@ 13: [ OK ] TreeValueTransformTest.ScopedTransformRules (0 ms) 13: [ RUN ] TreeValueTransformTest.CanAssignUserMultiValue 13: [ OK ] TreeValueTransformTest.CanAssignUserMultiValue (0 ms) -13: [----------] 7 tests from TreeValueTransformTest (4 ms total) +13: [----------] 7 tests from TreeValueTransformTest (1 ms total) 13: 13: [----------] 1 test from TreeValueTransformErrorTest 13: [ RUN ] TreeValueTransformErrorTest.ConversionError @@ -8970,7 +9006,7 @@ 13: [ OK ] LoggerTest.LogsToMultipleFiles (0 ms) 13: [ RUN ] LoggerTest.LogsToStreamAndFile 13: [ OK ] LoggerTest.LogsToStreamAndFile (0 ms) -13: [----------] 7 tests from LoggerTest (3 ms total) +13: [----------] 7 tests from LoggerTest (1 ms total) 13: 13: [----------] 7 tests from MessageStringCollectorTest 13: [ RUN ] MessageStringCollectorTest.CanAddAndClearMessagesNoContext @@ -9125,7 +9161,7 @@ 13: [ RUN ] TextLineWrapperTest.WrapsCorrectly 13: [ OK ] TextLineWrapperTest.WrapsCorrectly (0 ms) 13: [ RUN ] TextLineWrapperTest.WrapsCorrectlyWithExistingBreaks -13: [ OK ] TextLineWrapperTest.WrapsCorrectlyWithExistingBreaks (1 ms) +13: [ OK ] TextLineWrapperTest.WrapsCorrectlyWithExistingBreaks (0 ms) 13: [ RUN ] TextLineWrapperTest.HandlesIndent 13: [ OK ] TextLineWrapperTest.HandlesIndent (0 ms) 13: [ RUN ] TextLineWrapperTest.HandlesIndentWithEmptyLines @@ -9136,7 +9172,7 @@ 13: [ OK ] TextLineWrapperTest.HandlesContinuationCharacter (0 ms) 13: [ RUN ] TextLineWrapperTest.WrapsCorrectlyWithExtraWhitespace 13: [ OK ] TextLineWrapperTest.WrapsCorrectlyWithExtraWhitespace (0 ms) -13: [----------] 10 tests from TextLineWrapperTest (4 ms total) +13: [----------] 10 tests from TextLineWrapperTest (0 ms total) 13: 13: [----------] 1 test from CompileTimeStringJoin 13: [ RUN ] CompileTimeStringJoin.Works @@ -9156,7 +9192,7 @@ 13: [ RUN ] TextWriterTest.WritesLines 13: [ OK ] TextWriterTest.WritesLines (0 ms) 13: [ RUN ] TextWriterTest.WritesLinesInParts -13: [ OK ] TextWriterTest.WritesLinesInParts (1 ms) +13: [ OK ] TextWriterTest.WritesLinesInParts (0 ms) 13: [ RUN ] TextWriterTest.WritesWrappedLines 13: [ OK ] TextWriterTest.WritesWrappedLines (0 ms) 13: [ RUN ] TextWriterTest.WritesLinesInPartsWithWrapper @@ -9164,8 +9200,8 @@ 13: [ RUN ] TextWriterTest.TracksNewlines 13: [ OK ] TextWriterTest.TracksNewlines (0 ms) 13: [ RUN ] TextWriterTest.PreservesTrailingWhitespace -13: [ OK ] TextWriterTest.PreservesTrailingWhitespace (1 ms) -13: [----------] 6 tests from TextWriterTest (4 ms total) +13: [ OK ] TextWriterTest.PreservesTrailingWhitespace (0 ms) +13: [----------] 6 tests from TextWriterTest (0 ms total) 13: 13: [----------] 1 test from TypeTraitsTest 13: [ RUN ] TypeTraitsTest.IsIntegralConstant @@ -9251,7 +9287,7 @@ 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/3 13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/3 (0 ms) 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/4 -13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/4 (1 ms) +13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/4 (0 ms) 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/5 13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/5 (0 ms) 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/6 @@ -9264,7 +9300,7 @@ 13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/9 (0 ms) 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/10 13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/10 (0 ms) -13: [----------] 11 tests from WithInputPaths/PathSearchTest (5 ms total) +13: [----------] 11 tests from WithInputPaths/PathSearchTest (1 ms total) 13: 13: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest 13: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/0 @@ -9284,12 +9320,12 @@ 13: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest (0 ms total) 13: 13: [----------] Global test environment tear-down -13: [==========] 420 tests from 65 test suites ran. (30 ms total) +13: [==========] 420 tests from 65 test suites ran. (10 ms total) 13: [ PASSED ] 420 tests. 13: 13: YOU HAVE 1 DISABLED TEST 13: -13/92 Test #13: UtilityUnitTests .......................... Passed 0.05 sec +13/92 Test #13: UtilityUnitTests .......................... Passed 0.03 sec test 14 Start 14: UtilityMpiUnitTests @@ -9319,11 +9355,11 @@ 15: [----------] Global test environment set-up. 15: [----------] 72 tests from NBInteraction/NonbondedFepTest 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/0 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/0 (1 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/0 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/1 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/1 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/2 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/2 (1 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/2 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/3 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/3 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/4 @@ -9335,7 +9371,7 @@ 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/7 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/7 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/8 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/8 (1 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/8 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/9 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/9 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/10 @@ -9351,7 +9387,7 @@ 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/15 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/15 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/16 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/16 (1 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/16 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/17 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/17 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/18 @@ -9373,7 +9409,7 @@ 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/26 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/26 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/27 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/27 (1 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/27 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/28 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/28 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/29 @@ -9439,7 +9475,7 @@ 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/59 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/59 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/60 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/60 (1 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/60 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/61 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/61 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/62 @@ -9455,14 +9491,14 @@ 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/67 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/67 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/68 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/68 (1 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/68 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/69 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/69 (1 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/69 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/70 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/70 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/71 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/71 (0 ms) -15: [----------] 72 tests from NBInteraction/NonbondedFepTest (41 ms total) +15: [----------] 72 tests from NBInteraction/NonbondedFepTest (8 ms total) 15: 15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/0 @@ -9474,15 +9510,15 @@ 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/3 15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/3 (0 ms) 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/4 -15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/4 (1 ms) +15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/4 (0 ms) 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/5 15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/5 (0 ms) -15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (4 ms total) +15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (0 ms total) 15: 15: [----------] Global test environment tear-down -15: [==========] 78 tests from 2 test suites ran. (46 ms total) +15: [==========] 78 tests from 2 test suites ran. (9 ms total) 15: [ PASSED ] 78 tests. -15/92 Test #15: GmxlibTests ............................... Passed 0.06 sec +15/92 Test #15: GmxlibTests ............................... Passed 0.02 sec test 16 Start 16: MdlibUnitTest @@ -9530,14 +9566,14 @@ 16: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewZ (0 ms) 16: [ RUN ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewXYZ 16: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewXYZ (0 ms) -16: [----------] 6 tests from CalcvirTest (2 ms total) +16: [----------] 6 tests from CalcvirTest (0 ms total) 16: 16: [----------] 2 tests from PrEbinTest 16: [ RUN ] PrEbinTest.HandlesAverages 16: [ OK ] PrEbinTest.HandlesAverages (0 ms) 16: [ RUN ] PrEbinTest.HandlesEmptyAverages 16: [ OK ] PrEbinTest.HandlesEmptyAverages (0 ms) -16: [----------] 2 tests from PrEbinTest (1 ms total) +16: [----------] 2 tests from PrEbinTest (0 ms total) 16: 16: [----------] 3 tests from EnergyDriftTracker 16: [ RUN ] EnergyDriftTracker.emptyWorks @@ -9608,12 +9644,12 @@ 16: [ OK ] UpdateGroupsTest.LogsWhenSizesAreInvalid (0 ms) 16: [ RUN ] UpdateGroupsTest.LogsWhenUpdateGroupsAreNotUseful 16: [ OK ] UpdateGroupsTest.LogsWhenUpdateGroupsAreNotUseful (0 ms) -16: [----------] 13 tests from UpdateGroupsTest (1 ms total) +16: [----------] 13 tests from UpdateGroupsTest (0 ms total) 16: 16: [----------] 1 test from UpdateGroupsCog 16: [ RUN ] UpdateGroupsCog.ComputesCogs 16: [ OK ] UpdateGroupsCog.ComputesCogs (0 ms) -16: [----------] 1 test from UpdateGroupsCog (1 ms total) +16: [----------] 1 test from UpdateGroupsCog (0 ms total) 16: 16: [----------] 2 tests from WholeMoleculeTransform 16: [ RUN ] WholeMoleculeTransform.MakesMoleculesWhole @@ -9624,7 +9660,7 @@ 16: 16: [----------] 28 tests from WithParameters/ConstraintsTest 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/0 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/0 (1 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/0 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/1 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/1 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/2 @@ -9648,9 +9684,9 @@ 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (7 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (5 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (10 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (4 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/0 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/0 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/1 @@ -9679,42 +9715,42 @@ 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/12 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/13 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/13 (0 ms) -16: [----------] 28 tests from WithParameters/ConstraintsTest (25 ms total) +16: [----------] 28 tests from WithParameters/ConstraintsTest (14 ms total) 16: 16: [----------] 11 tests from WithParameters/EnergyOutputTest 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/0 16: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_0.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (2 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/1 16: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_1.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (1 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/2 16: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_2.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (2 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/3 -16: [ OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (1 ms) +16: [ OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/4 16: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_4.edr as single precision energy file -16: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (4 ms) +16: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (3 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/5 16: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_5.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (2 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/6 16: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_6.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (1 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/7 16: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_7.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (1 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/8 16: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_8.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (1 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/9 16: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_9.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (1 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/10 16: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_10.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (2 ms) -16: [----------] 11 tests from WithParameters/EnergyOutputTest (26 ms total) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (1 ms) +16: [----------] 11 tests from WithParameters/EnergyOutputTest (14 ms total) 16: 16: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0 @@ -9882,7 +9918,7 @@ 16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/15 (0 ms) 16: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/16 16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/16 (0 ms) -16: [----------] 17 tests from WithParameters/LangevinTest (6 ms total) +16: [----------] 17 tests from WithParameters/LangevinTest (3 ms total) 16: 16: [----------] 16 tests from WithParameters/LeapFrogTest 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/0 @@ -9896,9 +9932,9 @@ 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/4 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/4 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/5 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (2 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (1 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/6 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (3 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (2 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/7 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/7 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/8 @@ -9906,18 +9942,18 @@ 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/9 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/9 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/10 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (2 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/11 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (1 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/12 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (2 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/13 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (2 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/14 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (1 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/15 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (1 ms) -16: [----------] 16 tests from WithParameters/LeapFrogTest (23 ms total) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (0 ms) +16: [----------] 16 tests from WithParameters/LeapFrogTest (12 ms total) 16: 16: [----------] 140 tests from Cubic/ParrRahmTest 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 @@ -9983,7 +10019,7 @@ 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_0 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_0 (1 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1 @@ -10067,7 +10103,7 @@ 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_0 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_0 (7 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1 @@ -10099,7 +10135,7 @@ 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__100 @@ -10115,7 +10151,7 @@ 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_100 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_100 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1 @@ -10200,7 +10236,7 @@ 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Cubic/ParrRahmTest (55 ms total) +16: [----------] 140 tests from Cubic/ParrRahmTest (11 ms total) 16: 16: [----------] 140 tests from Rectilinear/ParrRahmTest 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 @@ -10280,7 +10316,7 @@ 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_0 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_0 (13 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_1 @@ -10310,7 +10346,7 @@ 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_0 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_1e_07 (7 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_100 @@ -10384,7 +10420,7 @@ 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_100 (3 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1 @@ -10398,7 +10434,7 @@ 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_100 (2 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1 @@ -10432,7 +10468,7 @@ 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__1e_07 (14 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_0 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_1e_07 @@ -10483,7 +10519,7 @@ 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Rectilinear/ParrRahmTest (78 ms total) +16: [----------] 140 tests from Rectilinear/ParrRahmTest (11 ms total) 16: 16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 @@ -10495,7 +10531,7 @@ 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1e_07 (16 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_100 @@ -10533,7 +10569,7 @@ 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1e_07 (16 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1e_07 @@ -10549,7 +10585,7 @@ 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_0 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_0 (1 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1 @@ -10707,7 +10743,7 @@ 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_1 (1 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv__100 @@ -10717,7 +10753,7 @@ 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_0 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_0 (1 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_1 @@ -10733,7 +10769,7 @@ 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_1e_07 (4 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_100 @@ -10766,7 +10802,7 @@ 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (79 ms total) +16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (10 ms total) 16: 16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 @@ -10774,7 +10810,7 @@ 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1e_07 (1 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_0 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1e_07 @@ -10818,7 +10854,7 @@ 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_0 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_0 (10 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1 @@ -10838,7 +10874,7 @@ 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_100 (8 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1 @@ -10862,7 +10898,7 @@ 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_0 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_1e_07 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_100 @@ -10966,7 +11002,7 @@ 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__100 (1 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1e_07 @@ -11049,7 +11085,7 @@ 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (65 ms total) +16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (10 ms total) 16: 16: [----------] 140 tests from TruncOct/ParrRahmTest 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 @@ -11111,7 +11147,7 @@ 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__1 (1 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_0 @@ -11163,7 +11199,7 @@ 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_1 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_100 (1 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_2_5_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_2_5_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_2_5_boxv__1 @@ -11332,7 +11368,7 @@ 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from TruncOct/ParrRahmTest (49 ms total) +16: [----------] 140 tests from TruncOct/ParrRahmTest (11 ms total) 16: 16: [----------] 140 tests from Other/ParrRahmTest 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 @@ -11392,7 +11428,7 @@ 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv__100 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv__100 (1 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv__1e_07 @@ -11402,7 +11438,7 @@ 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_1 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_1 (1 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__100 @@ -11444,7 +11480,7 @@ 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_1 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_1 (1 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_2_5_boxv__100 @@ -11615,7 +11651,7 @@ 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Other/ParrRahmTest (47 ms total) +16: [----------] 140 tests from Other/ParrRahmTest (11 ms total) 16: 16: [----------] 13 tests from WithParameters/SettleTest 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/0 @@ -11623,7 +11659,7 @@ 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/1 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/1 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/2 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/2 (1 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/2 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/3 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/3 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/4 @@ -11635,21 +11671,21 @@ 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/7 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/7 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/8 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/8 (1 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/8 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/9 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/9 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/10 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/10 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/11 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (1 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/12 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (1 ms) -16: [----------] 13 tests from WithParameters/SettleTest (12 ms total) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (0 ms) +16: [----------] 13 tests from WithParameters/SettleTest (5 ms total) 16: 16: [----------] Global test environment tear-down -16: [==========] 1032 tests from 27 test suites ran. (478 ms total) +16: [==========] 1032 tests from 27 test suites ran. (121 ms total) 16: [ PASSED ] 1032 tests. -16/92 Test #16: MdlibUnitTest ............................. Passed 0.57 sec +16/92 Test #16: MdlibUnitTest ............................. Passed 0.20 sec test 17 Start 17: AwhTest @@ -11669,8 +11705,8 @@ 17: 17: [----------] 1 test from BiasTest 17: [ RUN ] BiasTest.DetectsCovering -17: [ OK ] BiasTest.DetectsCovering (1 ms) -17: [----------] 1 test from BiasTest (1 ms total) +17: [ OK ] BiasTest.DetectsCovering (0 ms) +17: [----------] 1 test from BiasTest (0 ms total) 17: 17: [----------] 1 test from biasGridTest 17: [ RUN ] biasGridTest.neighborhood @@ -11681,8 +11717,8 @@ 17: [ RUN ] BiasSharingTest.SharingWorks 17: [ OK ] BiasSharingTest.SharingWorks (0 ms) 17: [ RUN ] BiasSharingTest.SharingScalingByMetricWorks -17: [ OK ] BiasSharingTest.SharingScalingByMetricWorks (3 ms) -17: [----------] 2 tests from BiasSharingTest (4 ms total) +17: [ OK ] BiasSharingTest.SharingScalingByMetricWorks (2 ms) +17: [----------] 2 tests from BiasSharingTest (2 ms total) 17: 17: [----------] 2 tests from BiasFepLambdaStateTest 17: [ RUN ] BiasFepLambdaStateTest.DetectsCovering @@ -11693,11 +11729,11 @@ 17: 17: [----------] 8 tests from WithParameters/BiasTest 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/0 -17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/0 (1 ms) +17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/0 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/1 -17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/1 (1 ms) +17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/1 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/2 -17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/2 (2 ms) +17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/2 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/3 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/3 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/4 @@ -11705,10 +11741,10 @@ 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/5 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/5 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 -17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 (41 ms) +17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 (0 ms) -17: [----------] 8 tests from WithParameters/BiasTest (50 ms total) +17: [----------] 8 tests from WithParameters/BiasTest (3 ms total) 17: 17: [----------] 2 tests from WithParameters/BiasStateTest 17: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/0 @@ -11724,14 +11760,14 @@ 17: 17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (7 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (4 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (5 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (4 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (6 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (3 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (8 ms) -17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (28 ms total) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (3 ms) +17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (16 ms total) 17: 17: [----------] 3 tests from WithParameters/FrictionMetricTest 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/0 @@ -11739,13 +11775,13 @@ 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/1 17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (0 ms) 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/2 -17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (13 ms) -17: [----------] 3 tests from WithParameters/FrictionMetricTest (16 ms total) +17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (12 ms) +17: [----------] 3 tests from WithParameters/FrictionMetricTest (14 ms total) 17: 17: [----------] Global test environment tear-down -17: [==========] 27 tests from 10 test suites ran. (106 ms total) +17: [==========] 27 tests from 10 test suites ran. (42 ms total) 17: [ PASSED ] 27 tests. -17/92 Test #17: AwhTest ................................... Passed 0.12 sec +17/92 Test #17: AwhTest ................................... Passed 0.06 sec test 18 Start 18: DensityFittingAppliedForcesUnitTest @@ -11759,7 +11795,7 @@ 18: [ OK ] DensityFittingTest.ForceProviderLackingInputThrows (0 ms) 18: [ RUN ] DensityFittingTest.SingleAtom 18: [ OK ] DensityFittingTest.SingleAtom (0 ms) -18: [----------] 2 tests from DensityFittingTest (1 ms total) +18: [----------] 2 tests from DensityFittingTest (0 ms total) 18: 18: [----------] 7 tests from DensityFittingAmplitudeLookupTest 18: [ RUN ] DensityFittingAmplitudeLookupTest.Unity @@ -11803,9 +11839,9 @@ 18: [----------] 8 tests from DensityFittingOptionsTest (0 ms total) 18: 18: [----------] Global test environment tear-down -18: [==========] 18 tests from 4 test suites ran. (2 ms total) +18: [==========] 18 tests from 4 test suites ran. (1 ms total) 18: [ PASSED ] 18 tests. -18/92 Test #18: DensityFittingAppliedForcesUnitTest ....... Passed 0.02 sec +18/92 Test #18: DensityFittingAppliedForcesUnitTest ....... Passed 0.01 sec test 19 Start 19: QMMMAppliedForcesUnitTest @@ -11821,7 +11857,7 @@ 19: [ OK ] QMMMInputGeneratorTest.TwoWatersPBENoLink (0 ms) 19: [ RUN ] QMMMInputGeneratorTest.TwoWatersPBEWithLink 19: [ OK ] QMMMInputGeneratorTest.TwoWatersPBEWithLink (0 ms) -19: [----------] 3 tests from QMMMInputGeneratorTest (1 ms total) +19: [----------] 3 tests from QMMMInputGeneratorTest (0 ms total) 19: 19: [----------] 7 tests from QMMMTopologyPreprocessorTest 19: [ RUN ] QMMMTopologyPreprocessorTest.CanConstruct @@ -11850,7 +11886,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -19: Setting the LD random seed to -285622851 +19: Setting the LD random seed to -1233604741 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -11863,7 +11899,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (5 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (4 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.mdp]: @@ -11888,7 +11924,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -19: Setting the LD random seed to -748732929 +19: Setting the LD random seed to 1607200755 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -11901,7 +11937,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (4 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (3 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.mdp]: @@ -11926,7 +11962,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -19: Setting the LD random seed to -537920778 +19: Setting the LD random seed to -1118638697 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -11939,7 +11975,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (8 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (2 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.mdp]: @@ -11964,7 +12000,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -19: Setting the LD random seed to -13921721 +19: Setting the LD random seed to -32853 19: 19: Generated 2145 of the 2145 non-bonded parameter combinations 19: @@ -11986,7 +12022,7 @@ 19: Note that mdrun will redetermine rlist based on the actual pair-list setup 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (14 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (8 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]: @@ -12022,7 +12058,7 @@ 19: There were 5 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -19: Setting the LD random seed to 1978564539 +19: Setting the LD random seed to 1472036799 19: 19: Generated 2145 of the 2145 non-bonded parameter combinations 19: @@ -12046,7 +12082,7 @@ 19: Note that mdrun will redetermine rlist based on the actual pair-list setup 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (10 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (9 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.RemovingQMVsites 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.mdp]: @@ -12070,7 +12106,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -19: Setting the LD random seed to -81985 +19: Setting the LD random seed to 1540782441 19: 19: Generated 3 of the 6 non-bonded parameter combinations 19: @@ -12084,8 +12120,8 @@ 19: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (4 ms) -19: [----------] 7 tests from QMMMTopologyPreprocessorTest (47 ms total) +19: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (3 ms) +19: [----------] 7 tests from QMMMTopologyPreprocessorTest (31 ms total) 19: 19: [----------] 9 tests from QMMMOptionsTest 19: [ RUN ] QMMMOptionsTest.DefaultParameters @@ -12106,7 +12142,7 @@ 19: [ OK ] QMMMOptionsTest.InternalsToKvtAndBack (0 ms) 19: [ RUN ] QMMMOptionsTest.CP2KInputProcessing 19: [ OK ] QMMMOptionsTest.CP2KInputProcessing (0 ms) -19: [----------] 9 tests from QMMMOptionsTest (3 ms total) +19: [----------] 9 tests from QMMMOptionsTest (1 ms total) 19: 19: [----------] 1 test from QMMMForceProviderTest 19: [ RUN ] QMMMForceProviderTest.CanConstructOrNot @@ -12119,9 +12155,9 @@ 19: [----------] 1 test from QMMMTest (0 ms total) 19: 19: [----------] Global test environment tear-down -19: [==========] 21 tests from 5 test suites ran. (52 ms total) +19: [==========] 21 tests from 5 test suites ran. (33 ms total) 19: [ PASSED ] 21 tests. -19/92 Test #19: QMMMAppliedForcesUnitTest ................. Passed 0.07 sec +19/92 Test #19: QMMMAppliedForcesUnitTest ................. Passed 0.05 sec test 20 Start 20: ColvarsAppliedForcesUnitTest @@ -12168,7 +12204,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -20: Setting the LD random seed to 1806618619 +20: Setting the LD random seed to -157942371 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12181,10 +12217,10 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (12 ms) +20: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (5 ms) 20: [ RUN ] ColvarsOptionsTest.RetrieveEdrFilename 20: [ OK ] ColvarsOptionsTest.RetrieveEdrFilename (0 ms) -20: [----------] 6 tests from ColvarsOptionsTest (13 ms total) +20: [----------] 6 tests from ColvarsOptionsTest (5 ms total) 20: 20: [----------] 4 tests from ColvarsPreProcessorTest 20: [ RUN ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess @@ -12211,7 +12247,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -20: Setting the LD random seed to -1080066081 +20: Setting the LD random seed to 1970667499 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12224,7 +12260,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (5 ms) +20: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (3 ms) 20: [ RUN ] ColvarsPreProcessorTest.CheckValuesFourWaters 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.mdp]: @@ -12249,7 +12285,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -20: Setting the LD random seed to -1078462849 +20: Setting the LD random seed to -32773 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12262,7 +12298,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (5 ms) +20: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (3 ms) 20: [ RUN ] ColvarsPreProcessorTest.CheckNestedInputFiles 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.mdp]: @@ -12287,7 +12323,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -20: Setting the LD random seed to -1073741973 +20: Setting the LD random seed to -1117784237 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12300,7 +12336,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (6 ms) +20: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (4 ms) 20: [ RUN ] ColvarsPreProcessorTest.WrongColvarsInput 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.mdp]: @@ -12325,7 +12361,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -20: Setting the LD random seed to -286008327 +20: Setting the LD random seed to 964148462 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12338,8 +12374,8 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (7 ms) -20: [----------] 4 tests from ColvarsPreProcessorTest (24 ms total) +20: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (3 ms) +20: [----------] 4 tests from ColvarsPreProcessorTest (14 ms total) 20: 20: [----------] 5 tests from ColvarsForceProviderTest 20: [ RUN ] ColvarsForceProviderTest.CanConstructOrNot @@ -12368,7 +12404,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -20: Setting the LD random seed to -672827681 +20: Setting the LD random seed to -337903763 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12381,7 +12417,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.SimpleInputs (6 ms) +20: [ OK ] ColvarsForceProviderTest.SimpleInputs (3 ms) 20: [ RUN ] ColvarsForceProviderTest.WrongColvarsInput 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.mdp]: @@ -12406,7 +12442,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -20: Setting the LD random seed to -740295187 +20: Setting the LD random seed to 257949415 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12419,7 +12455,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (4 ms) +20: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (3 ms) 20: [ RUN ] ColvarsForceProviderTest.CalculateForces4water 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.mdp]: @@ -12444,7 +12480,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -20: Setting the LD random seed to -1177551109 +20: Setting the LD random seed to -167838503 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12457,7 +12493,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.CalculateForces4water (24 ms) +20: [ OK ] ColvarsForceProviderTest.CalculateForces4water (17 ms) 20: [ RUN ] ColvarsForceProviderTest.CalculateForcesAlanine 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.mdp]: @@ -12482,7 +12518,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -20: Setting the LD random seed to 1163390169 +20: Setting the LD random seed to 1574928124 20: 20: Generated 2211 of the 2211 non-bonded parameter combinations 20: @@ -12504,13 +12540,13 @@ 20: Note that mdrun will redetermine rlist based on the actual pair-list setup 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (25 ms) -20: [----------] 5 tests from ColvarsForceProviderTest (61 ms total) +20: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (23 ms) +20: [----------] 5 tests from ColvarsForceProviderTest (48 ms total) 20: 20: [----------] Global test environment tear-down -20: [==========] 16 tests from 4 test suites ran. (100 ms total) +20: [==========] 16 tests from 4 test suites ran. (69 ms total) 20: [ PASSED ] 16 tests. -20/92 Test #20: ColvarsAppliedForcesUnitTest .............. Passed 0.12 sec +20/92 Test #20: ColvarsAppliedForcesUnitTest .............. Passed 0.08 sec test 21 Start 21: PlumedAppliedForcesUnitTests @@ -12660,7 +12696,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -21: Setting the LD random seed to -247616258 +21: Setting the LD random seed to -537461297 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: @@ -12673,7 +12709,7 @@ 21: There are: 4 Water residues 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to -1149370571 +21: Setting the LD random seed to 1068940287 21: 21: Generated 3 of the 3 non-bonded parameter combinations 21: @@ -12693,7 +12729,7 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to 786300607 +21: Setting the LD random seed to -286729 21: 21: Generated 1 of the 1 non-bonded parameter combinations 21: @@ -12713,7 +12749,7 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to 2146396130 +21: Setting the LD random seed to -134217801 21: 21: Generated 1 of the 1 non-bonded parameter combinations 21: @@ -12731,7 +12767,7 @@ 21: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to 1740626943 +21: Setting the LD random seed to 1436532447 21: 21: Generated 1 of the 1 non-bonded parameter combinations 21: @@ -12743,7 +12779,7 @@ 21: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to 113764861 +21: Setting the LD random seed to -273678593 21: 21: Generated 331705 of the 331705 non-bonded parameter combinations 21: @@ -12769,12 +12805,12 @@ 21: 21: This run will generate roughly 0 Mb of data 21: [ OK ] PlumedOptionsTest.setTopology (276 ms) -21: [----------] 8 tests from PlumedOptionsTest (279 ms total) +21: [----------] 8 tests from PlumedOptionsTest (277 ms total) 21: 21: [----------] Global test environment tear-down -21: [==========] 8 tests from 1 test suite ran. (279 ms total) +21: [==========] 8 tests from 1 test suite ran. (277 ms total) 21: [ PASSED ] 8 tests. -21/92 Test #21: PlumedAppliedForcesUnitTests .............. Passed 0.29 sec +21/92 Test #21: PlumedAppliedForcesUnitTests .............. Passed 0.30 sec test 22 Start 22: PlumedMDTests @@ -12795,12 +12831,12 @@ 22: [----------] 2 tests from SimplePlumedMD/PlumedRun (0 ms total) 22: 22: [----------] Global test environment tear-down -22: [==========] 2 tests from 1 test suite ran. (27 ms total) +22: [==========] 2 tests from 1 test suite ran. (34 ms total) 22: [ PASSED ] 0 tests. 22: [ SKIPPED ] 2 tests, listed below: 22: [ SKIPPED ] SimplePlumedMD/PlumedRun.PlumedSees/0 22: [ SKIPPED ] SimplePlumedMD/PlumedRun.PlumedDoes/0 -22/92 Test #22: PlumedMDTests ............................. Passed 0.04 sec +22/92 Test #22: PlumedMDTests ............................. Passed 0.05 sec test 23 Start 23: NNPotAppliedForcesUnitTest @@ -12822,10 +12858,10 @@ 23: [ RUN ] NNPotOptionsTest.OutputNoDefaultValuesWhenInactive 23: [ OK ] NNPotOptionsTest.OutputNoDefaultValuesWhenInactive (0 ms) 23: [ RUN ] NNPotOptionsTest.OutputDefaultValuesWhenActive -23: [ OK ] NNPotOptionsTest.OutputDefaultValuesWhenActive (5 ms) +23: [ OK ] NNPotOptionsTest.OutputDefaultValuesWhenActive (0 ms) 23: [ RUN ] NNPotOptionsTest.InternalsToKvtAndBack 23: [ OK ] NNPotOptionsTest.InternalsToKvtAndBack (0 ms) -23: [----------] 5 tests from NNPotOptionsTest (6 ms total) +23: [----------] 5 tests from NNPotOptionsTest (0 ms total) 23: 23: [----------] 5 tests from NNPotTopologyPreprocessorTest 23: [ RUN ] NNPotTopologyPreprocessorTest.CanConstruct @@ -12854,7 +12890,7 @@ 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -23: Setting the LD random seed to -285739786 +23: Setting the LD random seed to -67635267 23: 23: Generated 10 of the 10 non-bonded parameter combinations 23: @@ -12867,7 +12903,7 @@ 23: There are: 4 Water residues 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] NNPotTopologyPreprocessorTest.FourWatersFirstInQMRegion (13 ms) +23: [ OK ] NNPotTopologyPreprocessorTest.FourWatersFirstInQMRegion (4 ms) 23: [ RUN ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion 23: 23: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.mdp]: @@ -12892,7 +12928,7 @@ 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -23: Setting the LD random seed to -16777618 +23: Setting the LD random seed to -57722147 23: 23: Generated 10 of the 10 non-bonded parameter combinations 23: @@ -12905,7 +12941,7 @@ 23: There are: 4 Water residues 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion (12 ms) +23: [ OK ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion (88 ms) 23: [ RUN ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints 23: 23: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.mdp]: @@ -12930,7 +12966,7 @@ 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -23: Setting the LD random seed to -19933205 +23: Setting the LD random seed to -1089241349 23: 23: Generated 2145 of the 2145 non-bonded parameter combinations 23: @@ -12952,7 +12988,7 @@ 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints (19 ms) +23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints (168 ms) 23: [ RUN ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints 23: 23: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.mdp]: @@ -12988,7 +13024,7 @@ 23: There were 5 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -23: Setting the LD random seed to -18219788 +23: Setting the LD random seed to -202768411 23: 23: Generated 2145 of the 2145 non-bonded parameter combinations 23: @@ -13012,8 +13048,8 @@ 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints (10 ms) -23: [----------] 5 tests from NNPotTopologyPreprocessorTest (56 ms total) +23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints (189 ms) +23: [----------] 5 tests from NNPotTopologyPreprocessorTest (450 ms total) 23: 23: [----------] 1 test from NNPotForceProviderTest 23: [ RUN ] NNPotForceProviderTest.CanConstruct @@ -13021,9 +13057,9 @@ 23: [----------] 1 test from NNPotForceProviderTest (0 ms total) 23: 23: [----------] Global test environment tear-down -23: [==========] 12 tests from 4 test suites ran. (63 ms total) +23: [==========] 12 tests from 4 test suites ran. (451 ms total) 23: [ PASSED ] 12 tests. -23/92 Test #23: NNPotAppliedForcesUnitTest ................ Passed 0.11 sec +23/92 Test #23: NNPotAppliedForcesUnitTest ................ Passed 0.50 sec test 24 Start 24: AppliedForcesUnitTest @@ -13101,8 +13137,8 @@ 25: [ RUN ] Bond/ListedForcesTest.Ifunc/22 25: [ OK ] Bond/ListedForcesTest.Ifunc/22 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/23 -25: [ OK ] Bond/ListedForcesTest.Ifunc/23 (6 ms) -25: [----------] 24 tests from Bond/ListedForcesTest (17 ms total) +25: [ OK ] Bond/ListedForcesTest.Ifunc/23 (0 ms) +25: [----------] 24 tests from Bond/ListedForcesTest (5 ms total) 25: 25: [----------] 33 tests from Angle/ListedForcesTest 25: [ RUN ] Angle/ListedForcesTest.Ifunc/0 @@ -13112,7 +13148,7 @@ 25: [ RUN ] Angle/ListedForcesTest.Ifunc/2 25: [ OK ] Angle/ListedForcesTest.Ifunc/2 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/3 -25: [ OK ] Angle/ListedForcesTest.Ifunc/3 (1 ms) +25: [ OK ] Angle/ListedForcesTest.Ifunc/3 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/4 25: [ OK ] Angle/ListedForcesTest.Ifunc/4 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/5 @@ -13154,7 +13190,7 @@ 25: [ RUN ] Angle/ListedForcesTest.Ifunc/23 25: [ OK ] Angle/ListedForcesTest.Ifunc/23 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/24 -25: [ OK ] Angle/ListedForcesTest.Ifunc/24 (5 ms) +25: [ OK ] Angle/ListedForcesTest.Ifunc/24 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/25 25: [ OK ] Angle/ListedForcesTest.Ifunc/25 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/26 @@ -13164,14 +13200,14 @@ 25: [ RUN ] Angle/ListedForcesTest.Ifunc/28 25: [ OK ] Angle/ListedForcesTest.Ifunc/28 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/29 -25: [ OK ] Angle/ListedForcesTest.Ifunc/29 (1 ms) +25: [ OK ] Angle/ListedForcesTest.Ifunc/29 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/30 25: [ OK ] Angle/ListedForcesTest.Ifunc/30 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/31 25: [ OK ] Angle/ListedForcesTest.Ifunc/31 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/32 25: [ OK ] Angle/ListedForcesTest.Ifunc/32 (0 ms) -25: [----------] 33 tests from Angle/ListedForcesTest (20 ms total) +25: [----------] 33 tests from Angle/ListedForcesTest (7 ms total) 25: 25: [----------] 18 tests from Dihedral/ListedForcesTest 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/0 @@ -13209,8 +13245,8 @@ 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/16 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/16 (0 ms) 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/17 -25: [ OK ] Dihedral/ListedForcesTest.Ifunc/17 (1 ms) -25: [----------] 18 tests from Dihedral/ListedForcesTest (8 ms total) +25: [ OK ] Dihedral/ListedForcesTest.Ifunc/17 (0 ms) +25: [----------] 18 tests from Dihedral/ListedForcesTest (4 ms total) 25: 25: [----------] 12 tests from Polarize/ListedForcesTest 25: [ RUN ] Polarize/ListedForcesTest.Ifunc/0 @@ -13237,7 +13273,7 @@ 25: [ OK ] Polarize/ListedForcesTest.Ifunc/10 (0 ms) 25: [ RUN ] Polarize/ListedForcesTest.Ifunc/11 25: [ OK ] Polarize/ListedForcesTest.Ifunc/11 (0 ms) -25: [----------] 12 tests from Polarize/ListedForcesTest (3 ms total) +25: [----------] 12 tests from Polarize/ListedForcesTest (2 ms total) 25: 25: [----------] 18 tests from Restraints/ListedForcesTest 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/0 @@ -13269,14 +13305,14 @@ 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/13 25: [ OK ] Restraints/ListedForcesTest.Ifunc/13 (0 ms) 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/14 -25: [ OK ] Restraints/ListedForcesTest.Ifunc/14 (2 ms) +25: [ OK ] Restraints/ListedForcesTest.Ifunc/14 (0 ms) 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/15 25: [ OK ] Restraints/ListedForcesTest.Ifunc/15 (0 ms) 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/16 25: [ OK ] Restraints/ListedForcesTest.Ifunc/16 (0 ms) 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/17 25: [ OK ] Restraints/ListedForcesTest.Ifunc/17 (0 ms) -25: [----------] 18 tests from Restraints/ListedForcesTest (9 ms total) +25: [----------] 18 tests from Restraints/ListedForcesTest (4 ms total) 25: 25: [----------] 3 tests from BondZeroLength/ListedForcesTest 25: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/0 @@ -13285,7 +13321,7 @@ 25: [ OK ] BondZeroLength/ListedForcesTest.Ifunc/1 (0 ms) 25: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/2 25: [ OK ] BondZeroLength/ListedForcesTest.Ifunc/2 (0 ms) -25: [----------] 3 tests from BondZeroLength/ListedForcesTest (1 ms total) +25: [----------] 3 tests from BondZeroLength/ListedForcesTest (0 ms total) 25: 25: [----------] 3 tests from AngleZero/ListedForcesTest 25: [ RUN ] AngleZero/ListedForcesTest.Ifunc/0 @@ -13312,7 +13348,7 @@ 25: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/6 25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/6 (0 ms) 25: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/7 -25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/7 (1 ms) +25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/7 (0 ms) 25: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/8 25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/8 (0 ms) 25: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/9 @@ -13321,7 +13357,7 @@ 25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/10 (0 ms) 25: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/11 25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/11 (0 ms) -25: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (6 ms total) +25: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (2 ms total) 25: 25: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest 25: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/0 @@ -13342,12 +13378,12 @@ 25: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/7 (0 ms) 25: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 25: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 (0 ms) -25: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (3 ms total) +25: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (1 ms total) 25: 25: [----------] Global test environment tear-down -25: [==========] 132 tests from 9 test suites ran. (71 ms total) +25: [==========] 132 tests from 9 test suites ran. (28 ms total) 25: [ PASSED ] 132 tests. -25/92 Test #25: ListedForcesTest .......................... Passed 0.09 sec +25/92 Test #25: ListedForcesTest .......................... Passed 0.05 sec test 26 Start 26: NbnxmTests @@ -13441,25 +13477,25 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (4 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwForceSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwPotSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test @@ -13629,27 +13665,27 @@ 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (5 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombNone (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwPotSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (4 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom @@ -13679,25 +13715,25 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (4 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom @@ -13917,7 +13953,7 @@ 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone @@ -13965,7 +14001,7 @@ 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone @@ -13983,19 +14019,19 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB @@ -14025,13 +14061,13 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB @@ -14055,19 +14091,19 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB @@ -14129,9 +14165,9 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom @@ -14163,11 +14199,11 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support @@ -14528,10 +14564,10 @@ 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) -26: [----------] 360 tests from Combinations/NbnxmKernelTest (398 ms total) +26: [----------] 360 tests from Combinations/NbnxmKernelTest (411 ms total) 26: 26: [----------] Global test environment tear-down -26: [==========] 383 tests from 4 test suites ran. (399 ms total) +26: [==========] 383 tests from 4 test suites ran. (412 ms total) 26: [ PASSED ] 185 tests. 26: [ SKIPPED ] 198 tests, listed below: 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom @@ -14732,7 +14768,7 @@ 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom -26/92 Test #26: NbnxmTests ................................ Passed 0.42 sec +26/92 Test #26: NbnxmTests ................................ Passed 0.44 sec test 27 Start 27: NbnxmGpuTests @@ -14757,12 +14793,12 @@ 28: [ RUN ] CommandLineHelpModuleTest.PrintsHelpOnTopic 28: [ OK ] CommandLineHelpModuleTest.PrintsHelpOnTopic (0 ms) 28: [ RUN ] CommandLineHelpModuleTest.ExportsHelp -28: [ OK ] CommandLineHelpModuleTest.ExportsHelp (68 ms) -28: [----------] 3 tests from CommandLineHelpModuleTest (69 ms total) +28: [ OK ] CommandLineHelpModuleTest.ExportsHelp (0 ms) +28: [----------] 3 tests from CommandLineHelpModuleTest (1 ms total) 28: 28: [----------] 7 tests from CommandLineHelpWriterTest 28: [ RUN ] CommandLineHelpWriterTest.HandlesOptionTypes -28: [ OK ] CommandLineHelpWriterTest.HandlesOptionTypes (3 ms) +28: [ OK ] CommandLineHelpWriterTest.HandlesOptionTypes (0 ms) 28: [ RUN ] CommandLineHelpWriterTest.HandlesDefaultValuesFromVariables 28: [ OK ] CommandLineHelpWriterTest.HandlesDefaultValuesFromVariables (0 ms) 28: [ RUN ] CommandLineHelpWriterTest.HandlesLongFileOptions @@ -14775,7 +14811,7 @@ 28: [ OK ] CommandLineHelpWriterTest.HandlesHelpText (0 ms) 28: [ RUN ] CommandLineHelpWriterTest.HandlesKnownIssues 28: [ OK ] CommandLineHelpWriterTest.HandlesKnownIssues (0 ms) -28: [----------] 7 tests from CommandLineHelpWriterTest (6 ms total) +28: [----------] 7 tests from CommandLineHelpWriterTest (1 ms total) 28: 28: [----------] 6 tests from CommandLineModuleManagerTest 28: [ RUN ] CommandLineModuleManagerTest.RunsModule @@ -14800,7 +14836,7 @@ 28: [ RUN ] CommandLineParserTest.HandlesBooleanAsNoWithoutArgument 28: [ OK ] CommandLineParserTest.HandlesBooleanAsNoWithoutArgument (0 ms) 28: [ RUN ] CommandLineParserTest.ThrowsWithBooleanAsNoWithArgument -28: [ OK ] CommandLineParserTest.ThrowsWithBooleanAsNoWithArgument (1 ms) +28: [ OK ] CommandLineParserTest.ThrowsWithBooleanAsNoWithArgument (0 ms) 28: [ RUN ] CommandLineParserTest.HandlesNegativeNumbers 28: [ OK ] CommandLineParserTest.HandlesNegativeNumbers (0 ms) 28: [ RUN ] CommandLineParserTest.HandlesString @@ -14819,7 +14855,7 @@ 28: [ OK ] CommandLineParserTest.CanAllowPositionalArguments (0 ms) 28: [ RUN ] CommandLineParserTest.CannotHavePositionalArgumentsAfterOptions 28: [ OK ] CommandLineParserTest.CannotHavePositionalArgumentsAfterOptions (0 ms) -28: [----------] 13 tests from CommandLineParserTest (1 ms total) +28: [----------] 13 tests from CommandLineParserTest (0 ms total) 28: 28: [----------] 6 tests from CommandLineProgramContextTest 28: [ RUN ] CommandLineProgramContextTest.FindsBinaryWithAbsolutePath @@ -14888,15 +14924,15 @@ 28: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFile 28: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFile (0 ms) 28: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName -28: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (116 ms) +28: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (151 ms) 28: [ RUN ] ParseCommonArgsTest.CanKeepUnknownArgs 28: [ OK ] ParseCommonArgsTest.CanKeepUnknownArgs (0 ms) -28: [----------] 22 tests from ParseCommonArgsTest (118 ms total) +28: [----------] 22 tests from ParseCommonArgsTest (154 ms total) 28: 28: [----------] Global test environment tear-down -28: [==========] 60 tests from 7 test suites ran. (197 ms total) +28: [==========] 60 tests from 7 test suites ran. (159 ms total) 28: [ PASSED ] 60 tests. -28/92 Test #28: CommandLineUnitTests ...................... Passed 0.21 sec +28/92 Test #28: CommandLineUnitTests ...................... Passed 0.17 sec test 29 Start 29: DomDecTests @@ -14981,7 +15017,7 @@ 31: 31: [----------] 108 tests from Pme_SplineAndSpreadTest 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (19 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_fused spline and spread @@ -14993,7 +15029,7 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread @@ -15011,7 +15047,7 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread @@ -15023,13 +15059,13 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spline (2 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (2 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread @@ -15047,7 +15083,7 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (2 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread @@ -15065,11 +15101,11 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (2 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spread @@ -15083,11 +15119,11 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (2 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spread @@ -15095,13 +15131,13 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spline (37 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline (11 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread @@ -15119,7 +15155,7 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread @@ -15137,7 +15173,7 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (62 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread @@ -15155,7 +15191,7 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline (2 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread @@ -15167,36 +15203,36 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spline (12 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline (2 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline (41 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spline (78 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (2 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) -31: [----------] 108 tests from Pme_SplineAndSpreadTest (364 ms total) +31: [----------] 108 tests from Pme_SplineAndSpreadTest (88 ms total) 31: 31: [----------] 64 tests from Pme_SolveTest 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -15212,7 +15248,7 @@ 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (2 ms) +31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -15244,7 +15280,7 @@ 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (79 ms) +31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -15260,7 +15296,7 @@ 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (15 ms) +31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -15276,7 +15312,7 @@ 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (69 ms) +31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -15308,7 +15344,7 @@ 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (57 ms) +31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -15420,7 +15456,7 @@ 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (8 ms) +31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -15436,7 +15472,7 @@ 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (3 ms) +31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -15455,7 +15491,7 @@ 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -31: [----------] 64 tests from Pme_SolveTest (251 ms total) +31: [----------] 64 tests from Pme_SolveTest (14 ms total) 31: 31: [----------] 32 tests from PmeDiffEwaldQ_SolveTest 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -15586,7 +15622,7 @@ 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) -31: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (8 ms total) +31: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (5 ms total) 31: 31: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -15666,7 +15702,7 @@ 31: 31: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ -31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (1 ms) +31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -15717,7 +15753,7 @@ 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) -31: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (10 ms total) +31: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (7 ms total) 31: 31: [----------] 64 tests from PmeDiffEps_SolveTest 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -15976,13 +16012,13 @@ 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -31: [----------] 64 tests from PmeDiffEps_SolveTest (18 ms total) +31: [----------] 64 tests from PmeDiffEps_SolveTest (13 ms total) 31: 31: [----------] 72 tests from Pme_GatherTest 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_1_atom -31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_1_atom (3 ms) +31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_2_atoms -31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_2_atoms (1 ms) +31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_1_atom @@ -16102,13 +16138,13 @@ 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_2_atoms -31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_2_atoms (1 ms) +31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_13_atoms -31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_13_atoms (21 ms) +31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_2_atoms -31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_2_atoms (3 ms) +31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_1_atom @@ -16123,7 +16159,7 @@ 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) -31: [----------] 72 tests from Pme_GatherTest (65 ms total) +31: [----------] 72 tests from Pme_GatherTest (20 ms total) 31: 31: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest 31: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 @@ -16146,11 +16182,11 @@ 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 @@ -16164,33 +16200,33 @@ 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (4 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (3 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (0 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (2 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (2 ms) -31: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (41 ms total) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (0 ms) +31: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (32 ms total) 31: 31: [----------] Global test environment tear-down -31: [==========] 407 tests from 9 test suites ran. (761 ms total) +31: [==========] 407 tests from 9 test suites ran. (184 ms total) 31: [ PASSED ] 311 tests. 31: [ SKIPPED ] 96 tests, listed below: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -16289,7 +16325,7 @@ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy -31/92 Test #31: EwaldUnitTests ............................ Passed 0.80 sec +31/92 Test #31: EwaldUnitTests ............................ Passed 0.23 sec test 32 Start 32: FFTUnitTests @@ -16300,15 +16336,15 @@ 32: [----------] Global test environment set-up. 32: [----------] 2 tests from ManyFFTTest 32: [ RUN ] ManyFFTTest.Complex1DLength48Multi5Test -32: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (5 ms) +32: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (4 ms) 32: [ RUN ] ManyFFTTest.Real1DLength48Multi5Test -32: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (14 ms) -32: [----------] 2 tests from ManyFFTTest (20 ms total) +32: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (13 ms) +32: [----------] 2 tests from ManyFFTTest (17 ms total) 32: 32: [----------] 1 test from FFTTest 32: [ RUN ] FFTTest.Real2DLength18_15Test -32: [ OK ] FFTTest.Real2DLength18_15Test (4 ms) -32: [----------] 1 test from FFTTest (4 ms total) +32: [ OK ] FFTTest.Real2DLength18_15Test (3 ms) +32: [----------] 1 test from FFTTest (3 ms total) 32: 32: [----------] 10 tests from 7_8_25_36_60/FFTTest1D 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/0 @@ -16316,7 +16352,7 @@ 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/1 32: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/1 (0 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/2 -32: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (2 ms) +32: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (1 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/3 32: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (2 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/4 @@ -16331,19 +16367,19 @@ 32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (7 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/4 32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (10 ms) -32: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (29 ms total) +32: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (25 ms total) 32: 32: [----------] 2 tests from Works/ParameterizedFFTTest3D 32: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 -32: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (1 ms) +32: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (0 ms) 32: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 -32: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (1 ms) +32: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (0 ms) 32: [----------] 2 tests from Works/ParameterizedFFTTest3D (2 ms total) 32: 32: [----------] Global test environment tear-down -32: [==========] 15 tests from 4 test suites ran. (56 ms total) +32: [==========] 15 tests from 4 test suites ran. (49 ms total) 32: [ PASSED ] 15 tests. -32/92 Test #32: FFTUnitTests .............................. Passed 0.22 sec +32/92 Test #32: FFTUnitTests .............................. Passed 0.08 sec test 33 Start 33: GpuUtilsUnitTests @@ -16553,9 +16589,9 @@ 33: [----------] 4 tests from AllocatorTest/3 (0 ms total) 33: 33: [----------] Global test environment tear-down -33: [==========] 67 tests from 22 test suites ran. (1 ms total) +33: [==========] 67 tests from 22 test suites ran. (0 ms total) 33: [ PASSED ] 67 tests. -33/92 Test #33: GpuUtilsUnitTests ......................... Passed 0.05 sec +33/92 Test #33: GpuUtilsUnitTests ......................... Passed 0.03 sec test 34 Start 34: HardwareUnitTests @@ -16566,19 +16602,19 @@ 34: [----------] Global test environment set-up. 34: [----------] 1 test from CpuInfoTest 34: [ RUN ] CpuInfoTest.SupportLevel -34: [ OK ] CpuInfoTest.SupportLevel (1 ms) -34: [----------] 1 test from CpuInfoTest (1 ms total) +34: [ OK ] CpuInfoTest.SupportLevel (3 ms) +34: [----------] 1 test from CpuInfoTest (3 ms total) 34: 34: [----------] 4 tests from HardwareTopologyTest 34: [ RUN ] HardwareTopologyTest.Execute -34: [ OK ] HardwareTopologyTest.Execute (20 ms) +34: [ OK ] HardwareTopologyTest.Execute (18 ms) 34: [ RUN ] HardwareTopologyTest.HwlocExecute -34: [ OK ] HardwareTopologyTest.HwlocExecute (26 ms) +34: [ OK ] HardwareTopologyTest.HwlocExecute (20 ms) 34: [ RUN ] HardwareTopologyTest.ProcessorSelfconsistency 34: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (20 ms) 34: [ RUN ] HardwareTopologyTest.NumaCacheSelfconsistency -34: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (23 ms) -34: [----------] 4 tests from HardwareTopologyTest (90 ms total) +34: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (26 ms) +34: [----------] 4 tests from HardwareTopologyTest (86 ms total) 34: 34: [----------] 1 test from DevicesManagerTest 34: [ RUN ] DevicesManagerTest.Serialization @@ -16593,7 +16629,7 @@ 34: 34: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 -34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (42 ms) +34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 @@ -16602,11 +16638,11 @@ 34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -34: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (45 ms total) +34: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (3 ms total) 34: 34: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 -34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (4 ms) +34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 @@ -16615,37 +16651,37 @@ 34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -34: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (7 ms total) +34: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (3 ms total) 34: 34: [----------] 2 tests from Core12900K/MockHardwareTopologyTest 34: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 -34: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 (2 ms) +34: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) 34: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 -34: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 (2 ms) -34: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (4 ms total) +34: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) +34: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (1 ms total) 34: 34: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest 34: [ RUN ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -34: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (14 ms) -34: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (14 ms total) +34: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) +34: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (1 ms total) 34: 34: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest 34: [ RUN ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -34: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (18 ms) -34: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (18 ms total) +34: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) +34: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (1 ms total) 34: 34: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest 34: [ RUN ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -34: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (28 ms) -34: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (28 ms total) +34: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (2 ms) +34: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (2 ms total) 34: 34: [----------] Global test environment tear-down -34: [==========] 22 tests from 10 test suites ran. (211 ms total) +34: [==========] 22 tests from 10 test suites ran. (103 ms total) 34: [ PASSED ] 22 tests. 34: 34: YOU HAVE 1 DISABLED TEST 34: -34/92 Test #34: HardwareUnitTests ......................... Passed 0.22 sec +34/92 Test #34: HardwareUnitTests ......................... Passed 0.11 sec test 35 Start 35: MathUnitTests @@ -16709,7 +16745,7 @@ 35: [ OK ] ComplexNumberTest.ComplexConjugate (0 ms) 35: [ RUN ] ComplexNumberTest.ComplexAbs2 35: [ OK ] ComplexNumberTest.ComplexAbs2 (0 ms) -35: [----------] 8 tests from ComplexNumberTest (3 ms total) +35: [----------] 8 tests from ComplexNumberTest (0 ms total) 35: 35: [----------] 11 tests from TranslateAndScaleTest 35: [ RUN ] TranslateAndScaleTest.identityTransformation @@ -16765,16 +16801,16 @@ 35: [ RUN ] DensitySimilarityTest.CrossCorrelationIsOne 35: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (19 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated -35: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (17 ms) +35: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (19 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated 35: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (1 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect -35: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect (93 ms) +35: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect (0 ms) 35: [ RUN ] DensitySimilarityTest.NormalizationCorrect 35: [ OK ] DensitySimilarityTest.NormalizationCorrect (0 ms) 35: [ RUN ] DensitySimilarityTest.NormalizationAllNonPositive 35: [ OK ] DensitySimilarityTest.NormalizationAllNonPositive (0 ms) -35: [----------] 14 tests from DensitySimilarityTest (132 ms total) +35: [----------] 14 tests from DensitySimilarityTest (40 ms total) 35: 35: [----------] 6 tests from StructureSimilarityTest 35: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD @@ -16816,7 +16852,7 @@ 35: [ RUN ] FunctionTest.Log2I32Bit 35: [ OK ] FunctionTest.Log2I32Bit (0 ms) 35: [ RUN ] FunctionTest.Log2I64Bit -35: [ OK ] FunctionTest.Log2I64Bit (88 ms) +35: [ OK ] FunctionTest.Log2I64Bit (0 ms) 35: [ RUN ] FunctionTest.GreatestCommonDivisor 35: [ OK ] FunctionTest.GreatestCommonDivisor (0 ms) 35: [ RUN ] FunctionTest.InvsqrtFloat @@ -16853,7 +16889,7 @@ 35: [ OK ] FunctionTest.ErfAndErfInvAreInversesFloat (0 ms) 35: [ RUN ] FunctionTest.ErfAndErfInvAreInversesDouble 35: [ OK ] FunctionTest.ErfAndErfInvAreInversesDouble (0 ms) -35: [----------] 21 tests from FunctionTest (96 ms total) +35: [----------] 21 tests from FunctionTest (2 ms total) 35: 35: [----------] 2 tests from FunctionTestIntegerTypes/0, where TypeParam = signed char 35: [ RUN ] FunctionTestIntegerTypes/0.IsPowerOfTwo @@ -17434,9 +17470,9 @@ 35: [----------] 41 tests from RVecTest (0 ms total) 35: 35: [----------] Global test environment tear-down -35: [==========] 328 tests from 41 test suites ran. (235 ms total) +35: [==========] 328 tests from 41 test suites ran. (47 ms total) 35: [ PASSED ] 328 tests. -35/92 Test #35: MathUnitTests ............................. Passed 0.35 sec +35/92 Test #35: MathUnitTests ............................. Passed 0.07 sec test 36 Start 36: MdrunUtilityUnitTests @@ -17498,7 +17534,7 @@ 36: [----------] Global test environment tear-down 36: [==========] 21 tests from 2 test suites ran. (3 ms total) 36: [ PASSED ] 21 tests. -36/92 Test #36: MdrunUtilityUnitTests ..................... Passed 0.05 sec +36/92 Test #36: MdrunUtilityUnitTests ..................... Passed 0.02 sec test 37 Start 37: MdrunUtilityMpiUnitTests @@ -17540,9 +17576,9 @@ 37: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (6 ms total) 37: 37: [----------] Global test environment tear-down -37: [==========] 13 tests from 2 test suites ran. (12 ms total) +37: [==========] 13 tests from 2 test suites ran. (11 ms total) 37: [ PASSED ] 13 tests. -37/92 Test #37: MdrunUtilityMpiUnitTests .................. Passed 0.04 sec +37/92 Test #37: MdrunUtilityMpiUnitTests .................. Passed 0.02 sec test 38 Start 38: MDSpanTests @@ -17672,10 +17708,10 @@ 39: 39: [----------] 2 tests from CheckpointDataTest 39: [ RUN ] CheckpointDataTest.SingleDataTest -39: [ OK ] CheckpointDataTest.SingleDataTest (52 ms) +39: [ OK ] CheckpointDataTest.SingleDataTest (341 ms) 39: [ RUN ] CheckpointDataTest.MultiDataTest -39: [ OK ] CheckpointDataTest.MultiDataTest (497 ms) -39: [----------] 2 tests from CheckpointDataTest (550 ms total) +39: [ OK ] CheckpointDataTest.MultiDataTest (17 ms) +39: [----------] 2 tests from CheckpointDataTest (359 ms total) 39: 39: [----------] 7 tests from ForceBuffers 39: [ RUN ] ForceBuffers.ConstructsUnpinned @@ -17864,9 +17900,9 @@ 39: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest (0 ms total) 39: 39: [----------] Global test environment tear-down -39: [==========] 97 tests from 7 test suites ran. (552 ms total) +39: [==========] 97 tests from 7 test suites ran. (361 ms total) 39: [ PASSED ] 97 tests. -39/92 Test #39: MdtypesUnitTest ........................... Passed 0.57 sec +39/92 Test #39: MdtypesUnitTest ........................... Passed 0.38 sec test 40 Start 40: OnlineHelpUnitTests @@ -17888,7 +17924,7 @@ 40: [ OK ] TextTableFormatterTest.HandlesLastColumnFolding (0 ms) 40: [ RUN ] TextTableFormatterTest.HandlesEmptyColumns 40: [ OK ] TextTableFormatterTest.HandlesEmptyColumns (0 ms) -40: [----------] 6 tests from TextTableFormatterTest (2 ms total) +40: [----------] 6 tests from TextTableFormatterTest (0 ms total) 40: 40: [----------] 3 tests from HelpManagerTest 40: [ RUN ] HelpManagerTest.HandlesRootTopic @@ -17929,10 +17965,10 @@ 40: [ OK ] HelpWriterContextTest.FormatsGridTable (0 ms) 40: [ RUN ] HelpWriterContextTest.FormatsTitles 40: [ OK ] HelpWriterContextTest.FormatsTitles (0 ms) -40: [----------] 11 tests from HelpWriterContextTest (3 ms total) +40: [----------] 11 tests from HelpWriterContextTest (1 ms total) 40: 40: [----------] Global test environment tear-down -40: [==========] 22 tests from 4 test suites ran. (7 ms total) +40: [==========] 22 tests from 4 test suites ran. (2 ms total) 40: [ PASSED ] 22 tests. 40/92 Test #40: OnlineHelpUnitTests ....................... Passed 0.02 sec test 41 @@ -18202,7 +18238,7 @@ 41: [ OK ] TreeValueSupportAdjustTest.MergesDefaultValues (0 ms) 41: [ RUN ] TreeValueSupportAdjustTest.OrdersValues 41: [ OK ] TreeValueSupportAdjustTest.OrdersValues (0 ms) -41: [----------] 6 tests from TreeValueSupportAdjustTest (2 ms total) +41: [----------] 6 tests from TreeValueSupportAdjustTest (0 ms total) 41: 41: [----------] 7 tests from TreeValueSupportTest 41: [ RUN ] TreeValueSupportTest.SupportsBooleanOption @@ -18210,7 +18246,7 @@ 41: [ RUN ] TreeValueSupportTest.SupportsIntegerOption 41: [ OK ] TreeValueSupportTest.SupportsIntegerOption (0 ms) 41: [ RUN ] TreeValueSupportTest.SupportsInt64Option -41: [ OK ] TreeValueSupportTest.SupportsInt64Option (1 ms) +41: [ OK ] TreeValueSupportTest.SupportsInt64Option (0 ms) 41: [ RUN ] TreeValueSupportTest.SupportsStringOption 41: [ OK ] TreeValueSupportTest.SupportsStringOption (0 ms) 41: [ RUN ] TreeValueSupportTest.SupportsFloatOption @@ -18218,13 +18254,13 @@ 41: [ RUN ] TreeValueSupportTest.SupportsDoubleOption 41: [ OK ] TreeValueSupportTest.SupportsDoubleOption (0 ms) 41: [ RUN ] TreeValueSupportTest.SupportsEnumOption -41: [ OK ] TreeValueSupportTest.SupportsEnumOption (5 ms) -41: [----------] 7 tests from TreeValueSupportTest (8 ms total) +41: [ OK ] TreeValueSupportTest.SupportsEnumOption (0 ms) +41: [----------] 7 tests from TreeValueSupportTest (1 ms total) 41: 41: [----------] Global test environment tear-down -41: [==========] 112 tests from 18 test suites ran. (14 ms total) +41: [==========] 112 tests from 18 test suites ran. (4 ms total) 41: [ PASSED ] 112 tests. -41/92 Test #41: OptionsUnitTests .......................... Passed 0.03 sec +41/92 Test #41: OptionsUnitTests .......................... Passed 0.02 sec test 42 Start 42: PbcutilUnitTest @@ -18269,7 +18305,7 @@ 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/0 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/0 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/1 -42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/1 (3 ms) +42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/1 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/2 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/2 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/3 @@ -18279,7 +18315,7 @@ 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/5 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/5 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/6 -42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/6 (2 ms) +42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/6 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/7 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/7 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/8 @@ -18301,7 +18337,7 @@ 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/16 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/16 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/17 -42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/17 (3 ms) +42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/17 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/18 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/18 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/19 @@ -18311,7 +18347,7 @@ 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/21 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/21 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/22 -42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/22 (3 ms) +42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/22 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/23 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/23 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/24 @@ -18320,12 +18356,12 @@ 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/25 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 (0 ms) -42: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (20 ms total) +42: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (6 ms total) 42: 42: [----------] Global test environment tear-down -42: [==========] 37 tests from 5 test suites ran. (22 ms total) +42: [==========] 37 tests from 5 test suites ran. (6 ms total) 42: [ PASSED ] 37 tests. -42/92 Test #42: PbcutilUnitTest ........................... Passed 0.03 sec +42/92 Test #42: PbcutilUnitTest ........................... Passed 0.02 sec test 43 Start 43: RandomUnitTests @@ -18385,7 +18421,7 @@ 43: [ OK ] TabulatedNormalDistributionTest.Reset (0 ms) 43: [ RUN ] TabulatedNormalDistributionTest.AltParam 43: [ OK ] TabulatedNormalDistributionTest.AltParam (0 ms) -43: [----------] 6 tests from TabulatedNormalDistributionTest (1 ms total) +43: [----------] 6 tests from TabulatedNormalDistributionTest (0 ms total) 43: 43: [----------] 1 test from TabulatedNormalDistributionTableTest 43: [ RUN ] TabulatedNormalDistributionTableTest.HasValidProperties @@ -18396,7 +18432,7 @@ 43: [ RUN ] ThreeFry2x64Test.Logical 43: [ OK ] ThreeFry2x64Test.Logical (0 ms) 43: [ RUN ] ThreeFry2x64Test.InternalCounterSequence -43: [ OK ] ThreeFry2x64Test.InternalCounterSequence (2 ms) +43: [ OK ] ThreeFry2x64Test.InternalCounterSequence (0 ms) 43: [ RUN ] ThreeFry2x64Test.Reseed 43: [ OK ] ThreeFry2x64Test.Reseed (0 ms) 43: [ RUN ] ThreeFry2x64Test.Discard @@ -18405,7 +18441,7 @@ 43: [ OK ] ThreeFry2x64Test.InvalidCounter (0 ms) 43: [ RUN ] ThreeFry2x64Test.ExhaustInternalCounter 43: [ OK ] ThreeFry2x64Test.ExhaustInternalCounter (0 ms) -43: [----------] 6 tests from ThreeFry2x64Test (2 ms total) +43: [----------] 6 tests from ThreeFry2x64Test (0 ms total) 43: 43: [----------] 4 tests from UniformIntDistributionTest 43: [ RUN ] UniformIntDistributionTest.Output @@ -18435,7 +18471,7 @@ 43: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Default/0 43: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Default/0 (0 ms) 43: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Default/1 -43: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Default/1 (2 ms) +43: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Default/1 (0 ms) 43: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Default/2 43: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Default/2 (0 ms) 43: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Fast/0 @@ -18443,19 +18479,19 @@ 43: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Fast/1 43: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Fast/1 (0 ms) 43: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Fast/2 -43: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Fast/2 (3 ms) +43: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Fast/2 (0 ms) 43: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/0 43: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/0 (0 ms) 43: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/1 43: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/1 (0 ms) 43: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/2 43: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/2 (0 ms) -43: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test (9 ms total) +43: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test (0 ms total) 43: 43: [----------] Global test environment tear-down -43: [==========] 44 tests from 10 test suites ran. (16 ms total) +43: [==========] 44 tests from 10 test suites ran. (3 ms total) 43: [ PASSED ] 44 tests. -43/92 Test #43: RandomUnitTests ........................... Passed 0.03 sec +43/92 Test #43: RandomUnitTests ........................... Passed 0.02 sec test 44 Start 44: RestraintTests @@ -18487,7 +18523,7 @@ 45: [ RUN ] SplineTableTest/0.Sinc 45: [ OK ] SplineTableTest/0.Sinc (0 ms) 45: [ RUN ] SplineTableTest/0.LJ12 -45: [ OK ] SplineTableTest/0.LJ12 (7 ms) +45: [ OK ] SplineTableTest/0.LJ12 (6 ms) 45: [ RUN ] SplineTableTest/0.PmeCorrection 45: [ OK ] SplineTableTest/0.PmeCorrection (0 ms) 45: [ RUN ] SplineTableTest/0.HandlesIncorrectNumericalInput @@ -18495,14 +18531,14 @@ 45: [ RUN ] SplineTableTest/0.NumericalInputPmeCorr 45: [ OK ] SplineTableTest/0.NumericalInputPmeCorr (0 ms) 45: [ RUN ] SplineTableTest/0.TwoFunctions -45: [ OK ] SplineTableTest/0.TwoFunctions (11 ms) +45: [ OK ] SplineTableTest/0.TwoFunctions (12 ms) 45: [ RUN ] SplineTableTest/0.ThreeFunctions 45: [ OK ] SplineTableTest/0.ThreeFunctions (12 ms) 45: [ RUN ] SplineTableTest/0.Simd 45: [ OK ] SplineTableTest/0.Simd (2 ms) 45: [ RUN ] SplineTableTest/0.SimdTwoFunctions -45: [ OK ] SplineTableTest/0.SimdTwoFunctions (12 ms) -45: [----------] 10 tests from SplineTableTest/0 (49 ms total) +45: [ OK ] SplineTableTest/0.SimdTwoFunctions (11 ms) +45: [----------] 10 tests from SplineTableTest/0 (48 ms total) 45: 45: [----------] 10 tests from SplineTableTest/1, where TypeParam = gmx::CubicSplineTable 45: [ RUN ] SplineTableTest/1.HandlesIncorrectInput @@ -18525,10 +18561,10 @@ 45: [ OK ] SplineTableTest/1.Simd (0 ms) 45: [ RUN ] SplineTableTest/1.SimdTwoFunctions 45: [ OK ] SplineTableTest/1.SimdTwoFunctions (1 ms) -45: [----------] 10 tests from SplineTableTest/1 (8 ms total) +45: [----------] 10 tests from SplineTableTest/1 (9 ms total) 45: 45: [----------] Global test environment tear-down -45: [==========] 20 tests from 2 test suites ran. (58 ms total) +45: [==========] 20 tests from 2 test suites ran. (57 ms total) 45: [ PASSED ] 20 tests. 45/92 Test #45: TableUnitTests ............................ Passed 0.07 sec test 46 @@ -18635,7 +18671,7 @@ 48: be removed in a future GROMACS version. Please, consider 48: using another file format for your input. 48: -48: [ OK ] IndexTest.AnalyseWorksDefaultGroups (5 ms) +48: [ OK ] IndexTest.AnalyseWorksDefaultGroups (3 ms) 48: [ RUN ] IndexTest.WriteIndexWorks 48: 48: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -18659,8 +18695,8 @@ 48: be removed in a future GROMACS version. Please, consider 48: using another file format for your input. 48: -48: [ OK ] IndexTest.WriteAndReadIndexWorks (2 ms) -48: [----------] 3 tests from IndexTest (10 ms total) +48: [ OK ] IndexTest.WriteAndReadIndexWorks (1 ms) +48: [----------] 3 tests from IndexTest (7 ms total) 48: 48: [----------] 4 tests from MtopTest 48: [ RUN ] MtopTest.RangeBasedLoop @@ -18694,11 +18730,11 @@ 48: [ RUN ] StringTableTest.AddTwoDistinctEntries 48: [ OK ] StringTableTest.AddTwoDistinctEntries (0 ms) 48: [ RUN ] StringTableTest.TryToAddDuplicates -48: [ OK ] StringTableTest.TryToAddDuplicates (3 ms) +48: [ OK ] StringTableTest.TryToAddDuplicates (0 ms) 48: [ RUN ] StringTableTest.AddLargeNumberOfEntries 48: [ OK ] StringTableTest.AddLargeNumberOfEntries (0 ms) 48: [ RUN ] StringTableTest.NoDuplicatesInLargeTable -48: [ OK ] StringTableTest.NoDuplicatesInLargeTable (1 ms) +48: [ OK ] StringTableTest.NoDuplicatesInLargeTable (0 ms) 48: [ RUN ] StringTableTest.CanWriteToBuffer 48: [ OK ] StringTableTest.CanWriteToBuffer (0 ms) 48: [ RUN ] StringTableTest.Roundtrip @@ -18707,7 +18743,7 @@ 48: [ OK ] StringTableTest.RoundtripWithCorrectStringIndices (0 ms) 48: [ RUN ] StringTableTest.CanCopyToLegacyTable 48: [ OK ] StringTableTest.CanCopyToLegacyTable (0 ms) -48: [----------] 13 tests from StringTableTest (10 ms total) +48: [----------] 13 tests from StringTableTest (2 ms total) 48: 48: [----------] 6 tests from LegacySymtabTest 48: [ RUN ] LegacySymtabTest.EmptyOnOpen @@ -18722,7 +18758,7 @@ 48: [ OK ] LegacySymtabTest.AddLargeNumberOfEntries (0 ms) 48: [ RUN ] LegacySymtabTest.NoDuplicatesInLargeTable 48: [ OK ] LegacySymtabTest.NoDuplicatesInLargeTable (0 ms) -48: [----------] 6 tests from LegacySymtabTest (1 ms total) +48: [----------] 6 tests from LegacySymtabTest (0 ms total) 48: 48: [----------] 5 tests from TopSortTest 48: [ RUN ] TopSortTest.WorksOnEmptyIdef @@ -18761,11 +18797,11 @@ 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/10 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/10 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/11 -48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/11 (1 ms) +48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/11 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/12 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/12 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/13 -48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/13 (3 ms) +48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/13 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/14 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/14 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/15 @@ -18777,13 +18813,13 @@ 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/18 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/18 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/19 -48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/19 (1 ms) +48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/19 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/20 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/20 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/21 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/21 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/22 -48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/22 (1 ms) +48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/22 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/23 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/23 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/24 @@ -18811,7 +18847,7 @@ 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/35 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/35 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/36 -48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/36 (1 ms) +48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/36 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/37 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/37 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/38 @@ -18861,9 +18897,9 @@ 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/6 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/6 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/7 -48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/7 (1 ms) +48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/7 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/8 -48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/8 (1 ms) +48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/8 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/9 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/9 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/10 @@ -18875,7 +18911,7 @@ 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/13 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/13 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/14 -48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/14 (1 ms) +48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/14 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/15 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/15 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/16 @@ -18887,7 +18923,7 @@ 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/19 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/19 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/20 -48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/20 (3 ms) +48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/20 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/21 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/21 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/22 @@ -18903,7 +18939,7 @@ 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/27 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/27 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/28 -48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/28 (1 ms) +48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/28 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/29 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/29 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/30 @@ -18917,7 +18953,7 @@ 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/34 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/34 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/35 -48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/35 (1 ms) +48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/35 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/36 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/36 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/37 @@ -18937,7 +18973,7 @@ 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/44 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/44 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/45 -48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/45 (1 ms) +48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/45 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/46 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/46 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/47 @@ -18947,22 +18983,22 @@ 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/49 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/49 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/50 -48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/50 (2 ms) +48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/50 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/51 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/51 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 (0 ms) -48: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (68 ms total) +48: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (11 ms total) 48: 48: [----------] Global test environment tear-down -48: [==========] 153 tests from 10 test suites ran. (91 ms total) +48: [==========] 153 tests from 10 test suites ran. (22 ms total) 48: [ PASSED ] 153 tests. 48: 48: YOU HAVE 1 DISABLED TEST 48: -48/92 Test #48: TopologyTest .............................. Passed 0.11 sec +48/92 Test #48: TopologyTest .............................. Passed 0.03 sec test 49 Start 49: PullTest @@ -18995,7 +19031,7 @@ 49: [----------] 10 tests from PullTest (0 ms total) 49: 49: [----------] Global test environment tear-down -49: [==========] 10 tests from 1 test suite ran. (1 ms total) +49: [==========] 10 tests from 1 test suite ran. (0 ms total) 49: [ PASSED ] 10 tests. 49/92 Test #49: PullTest .................................. Passed 0.01 sec test 50 @@ -19400,13 +19436,13 @@ 50: [ RUN ] SimdMathTest.sqrtUnsafe 50: [ OK ] SimdMathTest.sqrtUnsafe (0 ms) 50: [ RUN ] SimdMathTest.inv -50: [ OK ] SimdMathTest.inv (1 ms) +50: [ OK ] SimdMathTest.inv (2 ms) 50: [ RUN ] SimdMathTest.maskzInv 50: [ OK ] SimdMathTest.maskzInv (0 ms) 50: [ RUN ] SimdMathTest.cbrt 50: [ OK ] SimdMathTest.cbrt (0 ms) 50: [ RUN ] SimdMathTest.invcbrt -50: [ OK ] SimdMathTest.invcbrt (0 ms) +50: [ OK ] SimdMathTest.invcbrt (1 ms) 50: [ RUN ] SimdMathTest.log2 50: [ OK ] SimdMathTest.log2 (0 ms) 50: [ RUN ] SimdMathTest.log @@ -19497,7 +19533,7 @@ 50: [ OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.pmePotentialCorrectionSingleAccuracy 50: [ OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) -50: [----------] 56 tests from SimdMathTest (24 ms total) +50: [----------] 56 tests from SimdMathTest (26 ms total) 50: 50: [----------] 1 test from EmptyArrayRefTest 50: [ RUN ] EmptyArrayRefTest.IsEmpty @@ -19649,7 +19685,7 @@ 50: [----------] 1 test from Simd4VectorOperationsTest (0 ms total) 50: 50: [----------] Global test environment tear-down -50: [==========] 288 tests from 22 test suites ran. (27 ms total) +50: [==========] 288 tests from 22 test suites ran. (28 ms total) 50: [ PASSED ] 288 tests. 50/92 Test #50: SimdUnitTests ............................. Passed 0.04 sec test 51 @@ -19723,7 +19759,7 @@ 52: [ OK ] Entropy.EntropyCompare_200_Linear (0 ms) 52: [ RUN ] Entropy.EntropyCompare_300_Linear 52: [ OK ] Entropy.EntropyCompare_300_Linear (0 ms) -52: [----------] 7 tests from Entropy (4 ms total) +52: [----------] 7 tests from Entropy (0 ms total) 52: 52: [----------] 2 tests from GmxChiTest 52: [ RUN ] GmxChiTest.gmxchiWorksWithAll @@ -19740,7 +19776,7 @@ 52: Now printing out rotamer occupancies... 52: Now calculating Chi product trajectories... 52: Printing chiproductLYS1.xvg and histo-chiprodLYS1.xvg Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg Printing chiproductGLU7.xvg and histo-chiprodGLU7.xvg Printing chiproductLEU8.xvg and histo-chiprodLEU8.xvg -52: [ OK ] GmxChiTest.gmxchiWorksWithAll (593 ms) +52: [ OK ] GmxChiTest.gmxchiWorksWithAll (418 ms) 52: [ RUN ] GmxChiTest.gmxchiWorksWithr0AndrN 52: Analyzing from residue 2 to residue 6 52: 5 residues with dihedrals found @@ -19755,8 +19791,8 @@ 52: Now printing out rotamer occupancies... 52: Now calculating Chi product trajectories... 52: Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg -52: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (328 ms) -52: [----------] 2 tests from GmxChiTest (1003 ms total) +52: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (212 ms) +52: [----------] 2 tests from GmxChiTest (712 ms total) 52: 52: [----------] 10 tests from MindistTest 52: [ RUN ] MindistTest.mindistWorksWithSingleAtoms @@ -19770,7 +19806,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 0: 'atom1' 52: Selected 1: 'atom2' -52: [ OK ] MindistTest.mindistWorksWithSingleAtoms (5 ms) +52: [ OK ] MindistTest.mindistWorksWithSingleAtoms (7 ms) 52: [ RUN ] MindistTest.mindistWorksWithMultipleAtoms 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -19782,7 +19818,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 2: 'atom3' 52: Selected 3: 'atoms12' -52: [ OK ] MindistTest.mindistWorksWithMultipleAtoms (0 ms) +52: [ OK ] MindistTest.mindistWorksWithMultipleAtoms (1 ms) 52: [ RUN ] MindistTest.mindistDoesNotPickUpContacts 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -19806,7 +19842,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 0: 'atom1' 52: Selected 1: 'atom2' -52: [ OK ] MindistTest.mindistPicksUpContacts (20 ms) +52: [ OK ] MindistTest.mindistPicksUpContacts (1 ms) 52: [ RUN ] MindistTest.ngWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -19831,7 +19867,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 3: 'atoms12' 52: Selected 2: 'atom3' -52: [ OK ] MindistTest.groupWorks (1 ms) +52: [ OK ] MindistTest.groupWorks (0 ms) 52: [ RUN ] MindistTest.maxDistWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -19855,7 +19891,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 0: 'atom1' 52: Selected 1: 'atom2' -52: [ OK ] MindistTest.noPbcWorks (2 ms) +52: [ OK ] MindistTest.noPbcWorks (0 ms) 52: [ RUN ] MindistTest.resPerTimeWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -19867,7 +19903,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 3: 'atoms12' 52: Selected 2: 'atom3' -52: [ OK ] MindistTest.resPerTimeWorks (2 ms) +52: [ OK ] MindistTest.resPerTimeWorks (0 ms) 52: [ RUN ] MindistTest.matrixWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -19879,8 +19915,8 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 5: 'atoms123' 52: Special case: making distance matrix between all atoms in group atoms123 -52: [ OK ] MindistTest.matrixWorks (1 ms) -52: [----------] 10 tests from MindistTest (37 ms total) +52: [ OK ] MindistTest.matrixWorks (0 ms) +52: [----------] 10 tests from MindistTest (16 ms total) 52: 52: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 @@ -19890,14 +19926,14 @@ 52: Select a group: trr version: GMX_trn_file (single precision) 52: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (2 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (1 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements 52: Group 2 ( SOL) has 6 elements 52: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 (2 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 (0 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -19905,7 +19941,7 @@ 52: Select a group: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 52: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 (2 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 (0 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -19913,21 +19949,21 @@ 52: Select a group: Reading frames from pdb file Reading frame 0 time 0.000 'Generated by trjconv t= 1.00000 step= 1', 6 atoms 52: Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 (46 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 (0 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements 52: Group 2 ( SOL) has 6 elements 52: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 (1 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 (0 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements 52: Group 2 ( SOL) has 6 elements 52: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 (2 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 (1 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -20021,7 +20057,7 @@ 52: using another file format for your input. 52: 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (31 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (1 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -20067,13 +20103,13 @@ 52: using another file format for your input. 52: 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (25 ms) -52: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (122 ms total) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (1 ms) +52: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (15 ms total) 52: 52: [----------] Global test environment tear-down -52: [==========] 31 tests from 4 test suites ran. (1167 ms total) +52: [==========] 31 tests from 4 test suites ran. (745 ms total) 52: [ PASSED ] 31 tests. -52/92 Test #52: GmxAnaTest ................................ Passed 1.18 sec +52/92 Test #52: GmxAnaTest ................................ Passed 0.76 sec test 53 Start 53: GmxPreprocessTests @@ -20107,8 +20143,8 @@ 53: center of geometry: 1.733667, 1.477000, 0.905167 53: center of geometry: 1.733667, 1.477000, 0.905167 53: center of geometry: 1.733667, 1.477000, 0.905167 -53: [ OK ] GenconfTest.nbox_rot_Works (1 ms) -53: [----------] 4 tests from GenconfTest (4 ms total) +53: [ OK ] GenconfTest.nbox_rot_Works (0 ms) +53: [----------] 4 tests from GenconfTest (3 ms total) 53: 53: [----------] 2 tests from GenionTest 53: [ RUN ] GenionTest.HighConcentrationIonPlacement @@ -20158,7 +20194,7 @@ 53: Replacing solvent molecule 155 (atom 465) with CL 53: Replacing solvent molecule 99 (atom 297) with CL 53: -53: Setting the LD random seed to -411043857 +53: Setting the LD random seed to -1345555 53: 53: Generated 331705 of the 331705 non-bonded parameter combinations 53: @@ -20178,7 +20214,7 @@ 53: Will try to add 4 NA ions and 4 CL ions. 53: Select a continuous group of solvent molecules 53: Selected 1: 'Water' -53: [ OK ] GenionTest.HighConcentrationIonPlacement (270 ms) +53: [ OK ] GenionTest.HighConcentrationIonPlacement (245 ms) 53: [ RUN ] GenionTest.NoIonPlacement 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: @@ -20210,7 +20246,7 @@ 53: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 53: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 53: No ions to add, will just copy input configuration. -53: Setting the LD random seed to -1140871681 +53: Setting the LD random seed to -2637825 53: 53: Generated 331705 of the 331705 non-bonded parameter combinations 53: @@ -20227,8 +20263,8 @@ 53: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] GenionTest.NoIonPlacement (213 ms) -53: [----------] 2 tests from GenionTest (483 ms total) +53: [ OK ] GenionTest.NoIonPlacement (203 ms) +53: [----------] 2 tests from GenionTest (449 ms total) 53: 53: [----------] 1 test from GenRestrTest 53: [ RUN ] GenRestrTest.SimpleRestraintsGenerated @@ -20246,8 +20282,8 @@ 53: Group 9 ( SideChain-H) has 35 elements 53: Select a group: Select group to position restrain 53: Selected 3: 'C-alpha' -53: [ OK ] GenRestrTest.SimpleRestraintsGenerated (2 ms) -53: [----------] 1 test from GenRestrTest (2 ms total) +53: [ OK ] GenRestrTest.SimpleRestraintsGenerated (1 ms) +53: [----------] 1 test from GenRestrTest (1 ms total) 53: 53: [----------] 9 tests from PreprocessingAtomTypesTest 53: [ RUN ] PreprocessingAtomTypesTest.EmptyOnCreate @@ -20316,7 +20352,7 @@ 53: 53: There were 2 NOTEs 53: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GromppDirectiveTest_edgeCaseAtomTypeNames_directives.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -53: Setting the LD random seed to -172769731 +53: Setting the LD random seed to -2670659 53: 53: Generated 10 of the 10 non-bonded parameter combinations 53: @@ -20324,7 +20360,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 1601690596 +53: Setting gen_seed to 1870393265 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -20340,7 +20376,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (12 ms) +53: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (3 ms) 53: [ RUN ] GromppDirectiveTest.NoteOnDihedralNotSumToZero 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -20370,7 +20406,7 @@ 53: 53: 53: There were 3 NOTEs -53: Setting the LD random seed to -8524369 +53: Setting the LD random seed to 1604844718 53: 53: Generated 10 of the 10 non-bonded parameter combinations 53: @@ -20378,7 +20414,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 2130583275 +53: Setting gen_seed to 2042280943 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -20394,9 +20430,9 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] GromppDirectiveTest.NoteOnDihedralNotSumToZero (9 ms) +53: [ OK ] GromppDirectiveTest.NoteOnDihedralNotSumToZero (2 ms) 53: [ RUN ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy -53: Setting the LD random seed to -557979025 +53: Setting the LD random seed to -1621295397 53: 53: Generated 10 of the 10 non-bonded parameter combinations 53: @@ -20404,7 +20440,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -1409286793 +53: Setting gen_seed to -1744873487 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -20420,8 +20456,8 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy (15 ms) -53: [----------] 3 tests from GromppDirectiveTest (36 ms total) +53: [ OK ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy (7 ms) +53: [----------] 3 tests from GromppDirectiveTest (13 ms total) 53: 53: [----------] 6 tests from InsertMoleculesTest 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration @@ -20455,7 +20491,7 @@ 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoExistingConfiguration_out.gro 53: 53: Output configuration contains 8 atoms in 4 residues -53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (2 ms) +53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (1 ms) 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox 53: Initialising inter-atomic distances... 53: @@ -20558,7 +20594,7 @@ 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEnlargedBox_out.gro 53: 53: Output configuration contains 10 atoms in 4 residues -53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox (8 ms) +53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox (1 ms) 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesWithReplacement 53: Reading solute configuration 53: Initialising inter-atomic distances... @@ -20594,7 +20630,7 @@ 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesWithReplacement_out.gro 53: 53: Output configuration contains 632 atoms in 212 residues -53: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (4 ms) +53: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (3 ms) 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions 53: Initialising inter-atomic distances... 53: @@ -20631,7 +20667,7 @@ 53: 53: Output configuration contains 6 atoms in 3 residues 53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (1 ms) -53: [----------] 6 tests from InsertMoleculesTest (20 ms total) +53: [----------] 6 tests from InsertMoleculesTest (9 ms total) 53: 53: [----------] 3 tests from MassRepartitioning 53: [ RUN ] MassRepartitioning.ValidCaseWorks @@ -20664,34 +20700,34 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (9 ms) +53: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (2 ms) 53: [ RUN ] GetIrTest.RejectsNonCommentLineWithNoEquals -53: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (4 ms) +53: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (3 ms) 53: [ RUN ] GetIrTest.AcceptsKeyWithoutValue 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsKeyWithoutValue_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsKeyWithoutValue (2 ms) +53: [ OK ] GetIrTest.AcceptsKeyWithoutValue (1 ms) 53: [ RUN ] GetIrTest.RejectsValueWithoutKey -53: [ OK ] GetIrTest.RejectsValueWithoutKey (3 ms) +53: [ OK ] GetIrTest.RejectsValueWithoutKey (4 ms) 53: [ RUN ] GetIrTest.RejectsEmptyKeyAndEmptyValue -53: [ OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (3 ms) +53: [ OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (4 ms) 53: [ RUN ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsDefineParametersWithValuesIncludingAssignment_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (8 ms) +53: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (2 ms) 53: [ RUN ] GetIrTest.AcceptsEmptyLines 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsEmptyLines_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsEmptyLines (3 ms) +53: [ OK ] GetIrTest.AcceptsEmptyLines (1 ms) 53: [ RUN ] GetIrTest.MtsCheckNstcalcenergy 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstcalcenergy_input.mdp]: @@ -20748,7 +20784,7 @@ 53: compressibility must be > 0 when using pressure coupling Berendsen 53: 53: -53: [ OK ] GetIrTest.MtsCheckNstpcouple (6 ms) +53: [ OK ] GetIrTest.MtsCheckNstpcouple (1 ms) 53: [ RUN ] GetIrTest.MtsCheckNstdhdl 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstdhdl_input.mdp]: @@ -20786,39 +20822,39 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsElectricField (7 ms) +53: [ OK ] GetIrTest.AcceptsElectricField (1 ms) 53: [ RUN ] GetIrTest.AcceptsElectricFieldPulsed 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldPulsed_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (2 ms) +53: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (1 ms) 53: [ RUN ] GetIrTest.AcceptsElectricFieldOscillating 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldOscillating_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (2 ms) +53: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (1 ms) 53: [ RUN ] GetIrTest.RejectsDuplicateOldAndNewKeys -53: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (2 ms) +53: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (1 ms) 53: [ RUN ] GetIrTest.AcceptsImplicitSolventNo 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsImplicitSolventNo_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsImplicitSolventNo (2 ms) +53: [ OK ] GetIrTest.AcceptsImplicitSolventNo (1 ms) 53: [ RUN ] GetIrTest.RejectsImplicitSolventYes -53: [ OK ] GetIrTest.RejectsImplicitSolventYes (4 ms) +53: [ OK ] GetIrTest.RejectsImplicitSolventYes (3 ms) 53: [ RUN ] GetIrTest.AcceptsMimic 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsMimic_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsMimic (2 ms) +53: [ OK ] GetIrTest.AcceptsMimic (1 ms) 53: [ RUN ] GetIrTest.AcceptsTransformationCoord 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsTransformationCoord_input.mdp, line 11]: @@ -20897,7 +20933,7 @@ 53: potentials. 53: 53: -53: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch (3 ms) +53: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch (1 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -20938,7 +20974,7 @@ 53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (1 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta 53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (1 ms) -53: [----------] 35 tests from GetIrTest (95 ms total) +53: [----------] 35 tests from GetIrTest (64 ms total) 53: 53: [----------] 6 tests from SolvateTest 53: [ RUN ] SolvateTest.cs_box_Works @@ -21069,7 +21105,7 @@ 53: 53: Processing topology 53: Adding line for 886 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_cp_p_Works_spc-and-methanol.top) -53: [ OK ] SolvateTest.cs_cp_p_Works (32 ms) +53: [ OK ] SolvateTest.cs_cp_p_Works (13 ms) 53: [ RUN ] SolvateTest.shell_Works 53: Reading solute configuration 53: Reading solvent configuration @@ -21113,7 +21149,7 @@ 53: Density : 279.3 (g/l) 53: Number of solvent molecules: 252 53: -53: [ OK ] SolvateTest.shell_Works (21 ms) +53: [ OK ] SolvateTest.shell_Works (7 ms) 53: [ RUN ] SolvateTest.update_Topology_Works 53: Reading solute configuration 53: Reading solvent configuration @@ -21160,7 +21196,7 @@ 53: Processing topology 53: Adding line for 1876 solvent molecules with resname (HOH) to topology file (/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) 53: Adding line for 2169 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) -53: [ OK ] SolvateTest.update_Topology_Works (62 ms) +53: [ OK ] SolvateTest.update_Topology_Works (50 ms) 53: [ RUN ] SolvateTest.cs_pdb_big_box_Works 53: Reading solvent configuration 53: @@ -21201,8 +21237,8 @@ 53: Density : 826.409 (g/l) 53: Number of solvent molecules: 221 53: -53: [ OK ] SolvateTest.cs_pdb_big_box_Works (7 ms) -53: [----------] 6 tests from SolvateTest (140 ms total) +53: [ OK ] SolvateTest.cs_pdb_big_box_Works (5 ms) +53: [----------] 6 tests from SolvateTest (93 ms total) 53: 53: [----------] 1 test from TopDirTests 53: [ RUN ] TopDirTests.NamesArrayHasCorrectSize @@ -21480,7 +21516,7 @@ 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVtemp_dl (0 ms) -53: [----------] 95 tests from InteractionFunctionKind/ConvertInteractionsTest (2 ms total) +53: [----------] 95 tests from InteractionFunctionKind/ConvertInteractionsTest (1 ms total) 53: 53: [----------] 45 tests from SinglePeptideFragments/EditconfTest 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 @@ -21488,7 +21524,7 @@ 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 (4 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 (2 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21500,19 +21536,19 @@ 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 (3 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 (2 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 (8 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21524,7 +21560,7 @@ 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 (6 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/7 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21546,7 +21582,7 @@ 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 (4 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 53: 53: Select a group for output: @@ -21556,7 +21592,7 @@ 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 53: 53: Select a group for output: @@ -21566,7 +21602,7 @@ 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 53: 53: Select a group for output: @@ -21576,7 +21612,7 @@ 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 (6 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 (0 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 53: 53: Select a group for output: @@ -21586,7 +21622,7 @@ 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 (1 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 (0 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 53: 53: Select a group for output: @@ -21596,7 +21632,7 @@ 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 (1 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 (0 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/6 53: 53: Select a group for output: @@ -21626,7 +21662,7 @@ 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/8 (3 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/8 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21639,7 +21675,7 @@ 53: box volume : 338.10 (nm^3) 53: shift : 0.212 1.187 3.527 (nm) 53: new center : 4.028 2.819 3.723 (nm) -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 (5 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 (2 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/1 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21652,7 +21688,7 @@ 53: box volume : 338.10 (nm^3) 53: shift : 0.212 1.187 3.527 (nm) 53: new center : 4.028 2.819 3.723 (nm) -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/1 (3 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/1 (2 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/2 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21665,7 +21701,7 @@ 53: box volume : 338.10 (nm^3) 53: shift : 0.212 1.187 3.527 (nm) 53: new center : 4.028 2.819 3.723 (nm) -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/2 (4 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/2 (2 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/3 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21691,7 +21727,7 @@ 53: box volume : 338.10 (nm^3) 53: shift : 0.212 1.187 3.527 (nm) 53: new center : 4.028 2.819 3.723 (nm) -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/4 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/4 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/5 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21717,7 +21753,7 @@ 53: box volume : 338.10 (nm^3) 53: shift : 0.212 1.187 3.527 (nm) 53: new center : 4.028 2.819 3.723 (nm) -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/6 (7 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/6 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/7 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21730,7 +21766,7 @@ 53: box volume : 338.10 (nm^3) 53: shift : 0.212 1.187 3.527 (nm) 53: new center : 4.028 2.819 3.723 (nm) -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/7 (4 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/7 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/8 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21763,7 +21799,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 (3 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 (2 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/1 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21883,7 +21919,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/6 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/6 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/7 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21980,7 +22016,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 (26 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 (2 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -22056,7 +22092,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/6 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/6 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/7 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -22094,55 +22130,55 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 (2 ms) -53: [----------] 45 tests from SinglePeptideFragments/EditconfTest (150 ms total) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 (1 ms) +53: [----------] 45 tests from SinglePeptideFragments/EditconfTest (72 ms total) 53: 53: [----------] 16 tests from CorrectVelocity/MaxwellTest 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/0 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/0 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/1 -53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/1 (1 ms) +53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/1 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/2 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/2 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/3 -53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/3 (1 ms) +53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/3 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/4 -53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/4 (5 ms) +53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/4 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/5 -53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/5 (22 ms) +53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/5 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/6 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/6 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/7 -53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/7 (1 ms) +53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/7 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/8 -53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/8 (4 ms) +53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/8 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/9 -53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/9 (1 ms) +53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/9 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/10 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/10 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/11 -53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/11 (1 ms) +53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/11 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/12 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/12 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/13 -53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/13 (1 ms) +53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/13 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/14 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/14 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/15 -53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/15 (1 ms) -53: [----------] 16 tests from CorrectVelocity/MaxwellTest (47 ms total) +53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/15 (0 ms) +53: [----------] 16 tests from CorrectVelocity/MaxwellTest (9 ms total) 53: 53: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 -53: Setting the LD random seed to 2146827941 +53: Setting the LD random seed to -1112544268 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 (14 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 (5 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/1 -53: Setting the LD random seed to -562168852 -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/1 (11 ms) +53: Setting the LD random seed to -20993 +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/1 (5 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/2 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -22164,7 +22200,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -25821219 +53: Setting the LD random seed to -827359401 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22172,7 +22208,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 1019212799 +53: Setting gen_seed to -201728642 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22188,7 +22224,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/2 (6 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/2 (3 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/3 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -22210,7 +22246,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -222995558 +53: Setting the LD random seed to 1472815071 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22218,7 +22254,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -294781505 +53: Setting gen_seed to -1345455394 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22234,7 +22270,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/3 (5 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/3 (2 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -22256,7 +22292,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -134217737 +53: Setting the LD random seed to -1285587021 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22264,7 +22300,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -403245161 +53: Setting gen_seed to -1277707393 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22280,7 +22316,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 (4 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 (2 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -22302,7 +22338,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -354549803 +53: Setting the LD random seed to 1996356350 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22310,7 +22346,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -1342439425 +53: Setting gen_seed to 2006709366 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22328,10 +22364,10 @@ 53: This run will generate roughly 0 Mb of data 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 (2 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 -53: Setting the LD random seed to 644873422 -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 (11 ms) +53: Setting the LD random seed to -283529473 +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 (4 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/7 -53: Setting the LD random seed to -722112729 +53: Setting the LD random seed to 1035971471 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22339,15 +22375,15 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -671150087 +53: Setting gen_seed to -406913061 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/7 (9 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/7 (5 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/8 -53: Setting the LD random seed to 1071215356 -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/8 (16 ms) +53: Setting the LD random seed to 500824031 +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/8 (4 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/9 -53: Setting the LD random seed to -574653969 +53: Setting the LD random seed to -1271553 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22355,12 +22391,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -38144279 +53: Setting gen_seed to 1072692176 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/9 (18 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/9 (5 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/10 -53: Setting the LD random seed to -141034081 +53: Setting the LD random seed to -8980489 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22368,12 +22404,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -335642799 +53: Setting gen_seed to -807614465 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/10 (8 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/10 (5 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/11 -53: Setting the LD random seed to -276881476 +53: Setting the LD random seed to 2147410557 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22381,12 +22417,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -1073832002 +53: Setting gen_seed to -370253962 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/11 (7 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/11 (5 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/12 -53: Setting the LD random seed to -147882017 +53: Setting the LD random seed to 2133710575 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22394,12 +22430,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -573178885 +53: Setting gen_seed to 2046491635 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/12 (5 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/13 -53: Setting the LD random seed to -184550017 +53: Setting the LD random seed to 989056990 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22407,12 +22443,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -73301 +53: Setting gen_seed to -167772610 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/13 (6 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/13 (5 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/14 -53: Setting the LD random seed to -4228110 +53: Setting the LD random seed to 2013125433 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22420,12 +22456,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -272892997 +53: Setting gen_seed to -1261588739 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/14 (7 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/14 (5 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/15 -53: Setting the LD random seed to -554749577 +53: Setting the LD random seed to 1475862455 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22433,10 +22469,10 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -545858065 +53: Setting gen_seed to -15761953 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/15 (9 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/15 (4 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/16 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -22458,7 +22494,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -1211518465 +53: Setting the LD random seed to -621360329 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22466,7 +22502,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -134537231 +53: Setting gen_seed to -638063105 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22482,7 +22518,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/16 (3 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/16 (2 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -22504,7 +22540,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -537004037 +53: Setting the LD random seed to 1476099305 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22512,7 +22548,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -272700006 +53: Setting gen_seed to -134228005 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22528,16 +22564,16 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 (4 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 (2 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 -53: Setting the LD random seed to -71434403 +53: Setting the LD random seed to -608192513 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 (7 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 (4 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 -53: Setting the LD random seed to -1679454355 +53: Setting the LD random seed to -638124553 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22545,7 +22581,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 1879048191 +53: Setting gen_seed to -1006702730 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22561,14 +22597,14 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 (12 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 (5 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/20 -53: Setting the LD random seed to -578813953 +53: Setting the LD random seed to -50562564 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/20 (5 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/20 (4 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -22590,7 +22626,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -549593090 +53: Setting the LD random seed to -1770555655 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22598,7 +22634,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 1321197534 +53: Setting gen_seed to -1628447785 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22614,18 +22650,18 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 (6 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 (3 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 -53: Setting the LD random seed to -67698889 +53: Setting the LD random seed to 901738462 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 (10 ms) -53: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest (197 ms total) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 (4 ms) +53: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest (103 ms total) 53: 53: [----------] Global test environment tear-down -53: [==========] 260 tests from 16 test suites ran. (1182 ms total) +53: [==========] 260 tests from 16 test suites ran. (823 ms total) 53: [ PASSED ] 220 tests. 53: [ SKIPPED ] 40 tests, listed below: 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_1_2_Pol_ @@ -22668,7 +22704,7 @@ 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVbonded_dl 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVrestraint_dl 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVtemp_dl -53/92 Test #53: GmxPreprocessTests ........................ Passed 1.20 sec +53/92 Test #53: GmxPreprocessTests ........................ Passed 0.84 sec test 54 Start 54: Pdb2gmx1Test @@ -22757,7 +22793,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -22840,7 +22876,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -22919,7 +22955,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (63 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23000,7 +23036,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (61 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23083,7 +23119,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (52 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (46 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23166,7 +23202,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (32 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23252,7 +23288,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23418,7 +23454,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (17 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23504,7 +23540,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (52 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (49 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23584,7 +23620,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (16 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23667,7 +23703,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (17 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23746,7 +23782,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (199 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23827,7 +23863,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (94 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23910,7 +23946,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (52 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (43 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24079,7 +24115,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (26 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24161,7 +24197,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24245,7 +24281,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (17 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24331,7 +24367,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (52 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (49 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24411,7 +24447,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (28 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24494,7 +24530,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (26 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24573,7 +24609,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (40 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24654,7 +24690,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (55 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24737,7 +24773,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (100 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (46 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24820,7 +24856,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (44 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24906,7 +24942,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (82 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24988,7 +25024,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (41 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -25072,7 +25108,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (78 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -25158,13 +25194,13 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (63 ms) -54: [----------] 30 tests from Oplsaa/Pdb2gmxTest (1453 ms total) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (48 ms) +54: [----------] 30 tests from Oplsaa/Pdb2gmxTest (724 ms total) 54: 54: [----------] Global test environment tear-down -54: [==========] 30 tests from 1 test suite ran. (1454 ms total) +54: [==========] 30 tests from 1 test suite ran. (724 ms total) 54: [ PASSED ] 30 tests. -54/92 Test #54: Pdb2gmx1Test .............................. Passed 1.47 sec +54/92 Test #54: Pdb2gmx1Test .............................. Passed 0.74 sec test 55 Start 55: Pdb2gmx2Test @@ -25389,7 +25425,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (38 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -25608,7 +25644,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -25823,7 +25859,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (35 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -26040,7 +26076,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (24 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -26259,7 +26295,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (50 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (36 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -26478,7 +26514,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (34 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -26700,7 +26736,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (101 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -26918,7 +26954,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (545 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -27138,7 +27174,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (243 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -27360,7 +27396,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (350 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (37 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -27576,7 +27612,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (230 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -27795,7 +27831,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (311 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -28010,7 +28046,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (173 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -28227,7 +28263,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (79 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -28446,7 +28482,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (178 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (35 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -28665,7 +28701,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (155 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -28887,7 +28923,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (189 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -29105,7 +29141,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (146 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -29325,7 +29361,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (168 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -29547,8 +29583,8 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (67 ms) -55: [----------] 20 tests from G43a1/Pdb2gmxTest (3150 ms total) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (39 ms) +55: [----------] 20 tests from G43a1/Pdb2gmxTest (468 ms total) 55: 55: [----------] 20 tests from G53a6/Pdb2gmxTest 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -29776,7 +29812,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (196 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -30005,7 +30041,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (48 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (27 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -30230,7 +30266,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (119 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (26 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -30457,7 +30493,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (77 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (26 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -30686,7 +30722,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (64 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (45 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -30915,7 +30951,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (26 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (27 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -31147,7 +31183,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (53 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (27 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -31375,7 +31411,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (32 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -31605,7 +31641,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (32 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -31837,7 +31873,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (57 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (44 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -32063,7 +32099,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (32 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -32292,7 +32328,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (27 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -32517,7 +32553,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (32 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -32744,7 +32780,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -32973,7 +33009,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (45 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (44 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -33202,7 +33238,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (25 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (26 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -33434,7 +33470,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (27 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (29 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -33662,7 +33698,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (94 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (26 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -33892,7 +33928,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (76 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -34124,13 +34160,13 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (47 ms) -55: [----------] 20 tests from G53a6/Pdb2gmxTest (1141 ms total) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (45 ms) +55: [----------] 20 tests from G53a6/Pdb2gmxTest (587 ms total) 55: 55: [----------] Global test environment tear-down -55: [==========] 40 tests from 2 test suites ran. (4291 ms total) +55: [==========] 40 tests from 2 test suites ran. (1055 ms total) 55: [ PASSED ] 40 tests. -55/92 Test #55: Pdb2gmx2Test .............................. Passed 4.30 sec +55/92 Test #55: Pdb2gmx2Test .............................. Passed 1.07 sec test 56 Start 56: Pdb2gmx3Test @@ -34230,7 +34266,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (334 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (28 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -34324,7 +34360,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (99 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (28 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -34414,7 +34450,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (153 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (27 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -34506,7 +34542,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (182 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (26 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -34600,7 +34636,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (113 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (62 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -34694,7 +34730,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (103 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (25 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -34791,7 +34827,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (215 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -34884,7 +34920,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (125 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -34979,7 +35015,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (90 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -35076,8 +35112,8 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (101 ms) -56: [----------] 10 tests from Amber/Pdb2gmxTest (1521 ms total) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (59 ms) +56: [----------] 10 tests from Amber/Pdb2gmxTest (331 ms total) 56: 56: [----------] 1 test from AmberTip4p/Pdb2gmxTest 56: [ RUN ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full @@ -35155,8 +35191,8 @@ 56: The Amber99sb-ildn force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (70 ms) -56: [----------] 1 test from AmberTip4p/Pdb2gmxTest (70 ms total) +56: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (11 ms) +56: [----------] 1 test from AmberTip4p/Pdb2gmxTest (11 ms total) 56: 56: [----------] 12 tests from Charmm/Pdb2gmxTest 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -35256,7 +35292,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (308 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -35357,7 +35393,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (102 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -35454,7 +35490,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (286 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -35553,7 +35589,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (24 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -35654,7 +35690,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (336 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (54 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -35741,7 +35777,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (22 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (13 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -35842,7 +35878,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (87 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -35946,7 +35982,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (222 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (26 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -36046,7 +36082,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (69 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -36148,7 +36184,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (83 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -36252,7 +36288,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (299 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (60 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -36342,8 +36378,8 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (113 ms) -56: [----------] 12 tests from Charmm/Pdb2gmxTest (1956 ms total) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (13 ms) +56: [----------] 12 tests from Charmm/Pdb2gmxTest (330 ms total) 56: 56: [----------] 8 tests from ChainSep/Pdb2gmxTest 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file @@ -36457,7 +36493,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (103 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (24 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -36651,7 +36687,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (306 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (21 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -36763,7 +36799,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (169 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (23 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -36957,7 +36993,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (364 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (22 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -37075,7 +37111,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (320 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (23 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -37313,7 +37349,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (364 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (22 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -37419,7 +37455,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (102 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (23 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -37570,8 +37606,8 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (155 ms) -56: [----------] 8 tests from ChainSep/Pdb2gmxTest (1886 ms total) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (20 ms) +56: [----------] 8 tests from ChainSep/Pdb2gmxTest (183 ms total) 56: 56: [----------] 4 tests from ChainChanges/Pdb2gmxTest 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file @@ -37715,7 +37751,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (322 ms) +56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (16 ms) 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -37857,7 +37893,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (220 ms) +56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (15 ms) 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -37999,7 +38035,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (330 ms) +56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (15 ms) 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -38141,8 +38177,8 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (179 ms) -56: [----------] 4 tests from ChainChanges/Pdb2gmxTest (1053 ms total) +56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (16 ms) +56: [----------] 4 tests from ChainChanges/Pdb2gmxTest (63 ms total) 56: 56: [----------] 4 tests from Cyclic/Pdb2gmxTest 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file @@ -38399,7 +38435,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (477 ms) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (192 ms) 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -38486,7 +38522,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (436 ms) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (44 ms) 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -38666,7 +38702,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (607 ms) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (249 ms) 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -38753,13 +38789,13 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (196 ms) -56: [----------] 4 tests from Cyclic/Pdb2gmxTest (1718 ms total) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (86 ms) +56: [----------] 4 tests from Cyclic/Pdb2gmxTest (571 ms total) 56: 56: [----------] Global test environment tear-down -56: [==========] 39 tests from 6 test suites ran. (8206 ms total) +56: [==========] 39 tests from 6 test suites ran. (1492 ms total) 56: [ PASSED ] 39 tests. -56/92 Test #56: Pdb2gmx3Test .............................. Passed 8.22 sec +56/92 Test #56: Pdb2gmx3Test .............................. Passed 1.51 sec test 57 Start 57: CorrelationsTest @@ -38770,38 +38806,38 @@ 57: [----------] Global test environment set-up. 57: [----------] 10 tests from AutocorrTest 57: [ RUN ] AutocorrTest.EacNormal -57: [ OK ] AutocorrTest.EacNormal (55 ms) +57: [ OK ] AutocorrTest.EacNormal (36 ms) 57: [ RUN ] AutocorrTest.EacNoNormalize -57: [ OK ] AutocorrTest.EacNoNormalize (37 ms) +57: [ OK ] AutocorrTest.EacNoNormalize (22 ms) 57: [ RUN ] AutocorrTest.EacCos -57: [ OK ] AutocorrTest.EacCos (78 ms) +57: [ OK ] AutocorrTest.EacCos (44 ms) 57: [ RUN ] AutocorrTest.EacVector -57: [ OK ] AutocorrTest.EacVector (133 ms) +57: [ OK ] AutocorrTest.EacVector (70 ms) 57: [ RUN ] AutocorrTest.EacRcross -57: [ OK ] AutocorrTest.EacRcross (3 ms) +57: [ OK ] AutocorrTest.EacRcross (1 ms) 57: [ RUN ] AutocorrTest.EacP0 -57: [ OK ] AutocorrTest.EacP0 (115 ms) +57: [ OK ] AutocorrTest.EacP0 (70 ms) 57: [ RUN ] AutocorrTest.EacP1 -57: [ OK ] AutocorrTest.EacP1 (114 ms) +57: [ OK ] AutocorrTest.EacP1 (88 ms) 57: [ RUN ] AutocorrTest.EacP2 -57: [ OK ] AutocorrTest.EacP2 (268 ms) +57: [ OK ] AutocorrTest.EacP2 (192 ms) 57: [ RUN ] AutocorrTest.EacP3 -57: [ OK ] AutocorrTest.EacP3 (3 ms) +57: [ OK ] AutocorrTest.EacP3 (2 ms) 57: [ RUN ] AutocorrTest.EacP4 -57: [ OK ] AutocorrTest.EacP4 (108 ms) -57: [----------] 10 tests from AutocorrTest (923 ms total) +57: [ OK ] AutocorrTest.EacP4 (89 ms) +57: [----------] 10 tests from AutocorrTest (621 ms total) 57: 57: [----------] 10 tests from ExpfitTest 57: [ RUN ] ExpfitTest.EffnEXP1 57: [ OK ] ExpfitTest.EffnEXP1 (0 ms) 57: [ RUN ] ExpfitTest.EffnEXP2 -57: [ OK ] ExpfitTest.EffnEXP2 (1 ms) +57: [ OK ] ExpfitTest.EffnEXP2 (0 ms) 57: [ RUN ] ExpfitTest.EffnEXPEXP -57: [ OK ] ExpfitTest.EffnEXPEXP (1 ms) +57: [ OK ] ExpfitTest.EffnEXPEXP (0 ms) 57: [ RUN ] ExpfitTest.EffnEXP5 57: [ OK ] ExpfitTest.EffnEXP5 (2 ms) 57: [ RUN ] ExpfitTest.EffnEXP7 -57: [ OK ] ExpfitTest.EffnEXP7 (2 ms) +57: [ OK ] ExpfitTest.EffnEXP7 (1 ms) 57: [ RUN ] ExpfitTest.EffnEXP9 57: [ OK ] ExpfitTest.EffnEXP9 (8 ms) 57: [ RUN ] ExpfitTest.EffnERF @@ -38809,10 +38845,10 @@ 57: [ RUN ] ExpfitTest.EffnERREST 57: [ OK ] ExpfitTest.EffnERREST (1 ms) 57: [ RUN ] ExpfitTest.EffnVAC -57: [ OK ] ExpfitTest.EffnVAC (4 ms) +57: [ OK ] ExpfitTest.EffnVAC (3 ms) 57: [ RUN ] ExpfitTest.EffnPRES 57: [ OK ] ExpfitTest.EffnPRES (8 ms) -57: [----------] 10 tests from ExpfitTest (33 ms total) +57: [----------] 10 tests from ExpfitTest (29 ms total) 57: 57: [----------] 1 test from ManyAutocorrelationTest 57: [ RUN ] ManyAutocorrelationTest.Empty @@ -38820,9 +38856,9 @@ 57: [----------] 1 test from ManyAutocorrelationTest (0 ms total) 57: 57: [----------] Global test environment tear-down -57: [==========] 21 tests from 3 test suites ran. (963 ms total) +57: [==========] 21 tests from 3 test suites ran. (654 ms total) 57: [ PASSED ] 21 tests. -57/92 Test #57: CorrelationsTest .......................... Passed 0.98 sec +57/92 Test #57: CorrelationsTest .......................... Passed 0.67 sec test 58 Start 58: AnalysisDataUnitTests @@ -38895,7 +38931,7 @@ 58: [ OK ] AnalysisDataCommonTest/2.CanAddModuleAfterStoredData (0 ms) 58: [ RUN ] AnalysisDataCommonTest/2.LimitedStorageWorks 58: [ OK ] AnalysisDataCommonTest/2.LimitedStorageWorks (0 ms) -58: [----------] 8 tests from AnalysisDataCommonTest/2 (2 ms total) +58: [----------] 8 tests from AnalysisDataCommonTest/2 (1 ms total) 58: 58: [----------] 8 tests from AnalysisDataCommonTest/3, where TypeParam = gmx::test::(anonymous namespace)::MultipointDataSetsInputData 58: [ RUN ] AnalysisDataCommonTest/3.CallsModuleCorrectly @@ -38929,7 +38965,7 @@ 58: 58: [----------] 6 tests from AverageModuleTest 58: [ RUN ] AverageModuleTest.BasicTest -58: [ OK ] AverageModuleTest.BasicTest (1 ms) +58: [ OK ] AverageModuleTest.BasicTest (0 ms) 58: [ RUN ] AverageModuleTest.HandlesMultipointData 58: [ OK ] AverageModuleTest.HandlesMultipointData (0 ms) 58: [ RUN ] AverageModuleTest.HandlesMultipleDataSets @@ -38940,14 +38976,14 @@ 58: [ OK ] AverageModuleTest.CanCustomizeXAxis (0 ms) 58: [ RUN ] AverageModuleTest.CanCustomizeNonUniformXAxis 58: [ OK ] AverageModuleTest.CanCustomizeNonUniformXAxis (0 ms) -58: [----------] 6 tests from AverageModuleTest (7 ms total) +58: [----------] 6 tests from AverageModuleTest (2 ms total) 58: 58: [----------] 2 tests from FrameAverageModuleTest 58: [ RUN ] FrameAverageModuleTest.BasicTest 58: [ OK ] FrameAverageModuleTest.BasicTest (0 ms) 58: [ RUN ] FrameAverageModuleTest.HandlesMultipleDataSets 58: [ OK ] FrameAverageModuleTest.HandlesMultipleDataSets (0 ms) -58: [----------] 2 tests from FrameAverageModuleTest (2 ms total) +58: [----------] 2 tests from FrameAverageModuleTest (0 ms total) 58: 58: [----------] 7 tests from AnalysisHistogramSettingsTest 58: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromBins @@ -38964,23 +39000,23 @@ 58: [ OK ] AnalysisHistogramSettingsTest.InitializesFromRangeWithBinWidthAndIntegerBins (0 ms) 58: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromRangeWithRoundedRange 58: [ OK ] AnalysisHistogramSettingsTest.InitializesFromRangeWithRoundedRange (0 ms) -58: [----------] 7 tests from AnalysisHistogramSettingsTest (1 ms total) +58: [----------] 7 tests from AnalysisHistogramSettingsTest (0 ms total) 58: 58: [----------] 2 tests from SimpleHistogramModuleTest 58: [ RUN ] SimpleHistogramModuleTest.ComputesCorrectly -58: [ OK ] SimpleHistogramModuleTest.ComputesCorrectly (1 ms) +58: [ OK ] SimpleHistogramModuleTest.ComputesCorrectly (0 ms) 58: [ RUN ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll -58: [ OK ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll (1 ms) -58: [----------] 2 tests from SimpleHistogramModuleTest (2 ms total) +58: [ OK ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll (0 ms) +58: [----------] 2 tests from SimpleHistogramModuleTest (1 ms total) 58: 58: [----------] 3 tests from WeightedHistogramModuleTest 58: [ RUN ] WeightedHistogramModuleTest.ComputesCorrectly -58: [ OK ] WeightedHistogramModuleTest.ComputesCorrectly (1 ms) +58: [ OK ] WeightedHistogramModuleTest.ComputesCorrectly (0 ms) 58: [ RUN ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll -58: [ OK ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll (1 ms) +58: [ OK ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll (0 ms) 58: [ RUN ] WeightedHistogramModuleTest.HandlesMultipleDataSets -58: [ OK ] WeightedHistogramModuleTest.HandlesMultipleDataSets (1 ms) -58: [----------] 3 tests from WeightedHistogramModuleTest (4 ms total) +58: [ OK ] WeightedHistogramModuleTest.HandlesMultipleDataSets (0 ms) +58: [----------] 3 tests from WeightedHistogramModuleTest (1 ms total) 58: 58: [----------] 3 tests from BinAverageModuleTest 58: [ RUN ] BinAverageModuleTest.ComputesCorrectly @@ -38988,8 +39024,8 @@ 58: [ RUN ] BinAverageModuleTest.ComputesCorrectlyWithAll 58: [ OK ] BinAverageModuleTest.ComputesCorrectlyWithAll (0 ms) 58: [ RUN ] BinAverageModuleTest.HandlesMultipleDataSets -58: [ OK ] BinAverageModuleTest.HandlesMultipleDataSets (1 ms) -58: [----------] 3 tests from BinAverageModuleTest (3 ms total) +58: [ OK ] BinAverageModuleTest.HandlesMultipleDataSets (0 ms) +58: [----------] 3 tests from BinAverageModuleTest (1 ms total) 58: 58: [----------] 4 tests from AbstractAverageHistogramTest 58: [ RUN ] AbstractAverageHistogramTest.ClonesCorrectly @@ -39000,7 +39036,7 @@ 58: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth (0 ms) 58: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins 58: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins (0 ms) -58: [----------] 4 tests from AbstractAverageHistogramTest (4 ms total) +58: [----------] 4 tests from AbstractAverageHistogramTest (2 ms total) 58: 58: [----------] 3 tests from LifetimeModuleTest 58: [ RUN ] LifetimeModuleTest.BasicTest @@ -39009,12 +39045,12 @@ 58: [ OK ] LifetimeModuleTest.CumulativeTest (0 ms) 58: [ RUN ] LifetimeModuleTest.HandlesMultipleDataSets 58: [ OK ] LifetimeModuleTest.HandlesMultipleDataSets (0 ms) -58: [----------] 3 tests from LifetimeModuleTest (2 ms total) +58: [----------] 3 tests from LifetimeModuleTest (1 ms total) 58: 58: [----------] Global test environment tear-down -58: [==========] 69 tests from 14 test suites ran. (38 ms total) +58: [==========] 69 tests from 14 test suites ran. (19 ms total) 58: [ PASSED ] 69 tests. -58/92 Test #58: AnalysisDataUnitTests ..................... Passed 0.06 sec +58/92 Test #58: AnalysisDataUnitTests ..................... Passed 0.03 sec test 59 Start 59: CoordinateIOTests @@ -39035,8 +39071,8 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (21 ms) -59: [----------] 1 test from OutputSelectorDeathTest (21 ms total) +59: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (3 ms) +59: [----------] 1 test from OutputSelectorDeathTest (3 ms total) 59: 59: [----------] 5 tests from TrajectoryFrameWriterTest 59: [ RUN ] TrajectoryFrameWriterTest.RejectsWrongFiletype @@ -39096,10 +39132,10 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (4 ms) +59: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (2 ms) 59: [ RUN ] TrajectoryFrameWriterTest.TNGOutputWorks 59: [ OK ] TrajectoryFrameWriterTest.TNGOutputWorks (0 ms) -59: [----------] 5 tests from TrajectoryFrameWriterTest (9 ms total) +59: [----------] 5 tests from TrajectoryFrameWriterTest (6 ms total) 59: 59: [----------] 5 tests from OutputAdapterContainer 59: [ RUN ] OutputAdapterContainer.MakeEmpty @@ -39197,7 +39233,7 @@ 59: using another file format for your input. 59: 59: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (1 ms) -59: [----------] 5 tests from SetAtomsTest (6 ms total) +59: [----------] 5 tests from SetAtomsTest (7 ms total) 59: 59: [----------] 2 tests from SetBothTimeTest 59: [ RUN ] SetBothTimeTest.StartTimeZeroWorks @@ -39330,7 +39366,7 @@ 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (1 ms) -59: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (3 ms total) +59: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (4 ms total) 59: 59: [----------] 3 tests from ModuleUnSupported/SetAtomsUnSupportedFiles 59: [ RUN ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/0 @@ -39385,7 +39421,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (3 ms) +59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (2 ms) 59: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/2 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39407,7 +39443,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (3 ms) +59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (2 ms) 59: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/3 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39430,7 +39466,7 @@ 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (2 ms) -59: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (12 ms total) +59: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (11 ms total) 59: 59: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles 59: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/0 @@ -39469,7 +39505,7 @@ 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (1 ms) -59: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (3 ms total) +59: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (4 ms total) 59: 59: [----------] 3 tests from ModuleUnSupported/SetVelocityUnSupportedFiles 59: [ RUN ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/0 @@ -39608,9 +39644,9 @@ 59: [----------] 4 tests from ModuleSupported/NoOptionalOutput (5 ms total) 59: 59: [----------] Global test environment tear-down -59: [==========] 67 tests from 20 test suites ran. (78 ms total) +59: [==========] 67 tests from 20 test suites ran. (59 ms total) 59: [ PASSED ] 67 tests. -59/92 Test #59: CoordinateIOTests ......................... Passed 0.15 sec +59/92 Test #59: CoordinateIOTests ......................... Passed 0.07 sec test 60 Start 60: TrajectoryAnalysisUnitTests @@ -39632,7 +39668,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.ComputesSimpleAngles (3 ms) +60: [ OK ] AngleModuleTest.ComputesSimpleAngles (2 ms) 60: [ RUN ] AngleModuleTest.ComputesDihedrals 60: Analyzed topology coordinates 60: @@ -39658,7 +39694,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.ComputesVectorPairAngles (2 ms) +60: [ OK ] AngleModuleTest.ComputesVectorPairAngles (1 ms) 60: [ RUN ] AngleModuleTest.ComputesVectorPlanePairAngles 60: Analyzed topology coordinates 60: @@ -39712,7 +39748,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (2 ms) +60: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (1 ms) 60: [ RUN ] AngleModuleTest.ComputesMultipleAngles 60: Analyzed topology coordinates 60: @@ -39765,7 +39801,7 @@ 60: using another file format for your input. 60: 60: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (1 ms) -60: [----------] 11 tests from AngleModuleTest (21 ms total) +60: [----------] 11 tests from AngleModuleTest (16 ms total) 60: 60: [----------] 5 tests from ClustsizeTest 60: [ RUN ] ClustsizeTest.NoMolDefaultCutoff @@ -39776,7 +39812,7 @@ 60: Total number of atoms in clusters = 24 60: cmid: 2, cmax: 4, max_size: 6 60: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -60: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (3 ms) +60: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (1 ms) 60: [ RUN ] ClustsizeTest.NoMolShortCutoff 60: Reading frames from pdb file Reading frame 0 time 0.000 Group 0 ( SOL) has 24 elements 60: There is one group in the index @@ -39785,7 +39821,7 @@ 60: Total number of atoms in clusters = 24 60: cmid: 1, cmax: 6, max_size: 6 60: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -60: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (99 ms) +60: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (75 ms) 60: [ RUN ] ClustsizeTest.MolDefaultCutoff 60: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -39794,7 +39830,7 @@ 60: Total number of atoms in clusters = 8 60: cmid: 2, cmax: 4, max_size: 2 60: 50%100%cmid: 2, cmax: 6, max_size: 2 -60: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (69 ms) +60: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (176 ms) 60: [ RUN ] ClustsizeTest.MolShortCutoff 60: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -39803,7 +39839,7 @@ 60: Total number of atoms in clusters = 8 60: cmid: 1, cmax: 6, max_size: 2 60: 50%100%cmid: 2, cmax: 6, max_size: 2 -60: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (207 ms) +60: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (197 ms) 60: [ RUN ] ClustsizeTest.MolCSize 60: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -39812,12 +39848,12 @@ 60: Total number of atoms in clusters = 8 60: cmid: 2, cmax: 4, max_size: 2 60: 50%100%cmid: 2, cmax: 6, max_size: 2 -60: 50%100%[ OK ] ClustsizeTest.MolCSize (191 ms) -60: [----------] 5 tests from ClustsizeTest (576 ms total) +60: 50%100%[ OK ] ClustsizeTest.MolCSize (2 ms) +60: [----------] 5 tests from ClustsizeTest (453 ms total) 60: 60: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest 60: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp -60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp (1 ms) +60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp (0 ms) 60: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory 60: Reading frames from gro file 'Test system', 8 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -39832,7 +39868,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (3 ms) +60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (1 ms) 60: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset 60: Reading frames from gro file 'Test system', 8 atoms. 60: Reading frame 0 time 0.000 @@ -39845,10 +39881,10 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (2 ms) +60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (1 ms) 60: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory -60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory (1 ms) -60: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (8 ms total) +60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory (0 ms) +60: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (4 ms total) 60: 60: [----------] 4 tests from ConvertTrjModuleTest 60: [ RUN ] ConvertTrjModuleTest.WritesNormalOutput @@ -39856,28 +39892,28 @@ 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading frame 0 time 0.000 Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 -60: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (11 ms) +60: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (6 ms) 60: [ RUN ] ConvertTrjModuleTest.WritesAtomSubset 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading frame 0 time 0.000 Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 -60: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (8 ms) +60: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (4 ms) 60: [ RUN ] ConvertTrjModuleTest.WorksWithAtomAdding 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 24 atoms 60: Reading frame 1 time 0.000 Last frame 1 time 0.000 60: Analyzed 2 frames, last time 0.000 -60: [ OK ] ConvertTrjModuleTest.WorksWithAtomAdding (2 ms) +60: [ OK ] ConvertTrjModuleTest.WorksWithAtomAdding (1 ms) 60: [ RUN ] ConvertTrjModuleTest.WorksWithAtomsAndSelection 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 24 atoms 60: Reading frame 1 time 0.000 Last frame 1 time 0.000 60: Analyzed 2 frames, last time 0.000 -60: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (2 ms) -60: [----------] 4 tests from ConvertTrjModuleTest (24 ms total) +60: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (1 ms) +60: [----------] 4 tests from ConvertTrjModuleTest (13 ms total) 60: 60: [----------] 6 tests from DistanceModuleTest 60: [ RUN ] DistanceModuleTest.ComputesDistances @@ -39896,7 +39932,7 @@ 60: Number of samples: 5 60: Average distance: 1.43246 nm 60: Standard deviation: 0.96700 nm -60: [ OK ] DistanceModuleTest.ComputesDistances (2 ms) +60: [ OK ] DistanceModuleTest.ComputesDistances (1 ms) 60: [ RUN ] DistanceModuleTest.ComputesMultipleDistances 60: Analyzed topology coordinates 60: @@ -39917,7 +39953,7 @@ 60: Number of samples: 4 60: Average distance: 1.81066 nm 60: Standard deviation: 0.79289 nm -60: [ OK ] DistanceModuleTest.ComputesMultipleDistances (3 ms) +60: [ OK ] DistanceModuleTest.ComputesMultipleDistances (1 ms) 60: [ RUN ] DistanceModuleTest.HandlesDynamicSelections 60: Analyzed topology coordinates 60: @@ -39934,7 +39970,7 @@ 60: Number of samples: 3 60: Average distance: 1.72076 nm 60: Standard deviation: 1.24839 nm -60: [ OK ] DistanceModuleTest.HandlesDynamicSelections (2 ms) +60: [ OK ] DistanceModuleTest.HandlesDynamicSelections (1 ms) 60: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroup 60: Analyzed topology coordinates 60: @@ -39951,7 +39987,7 @@ 60: Number of samples: 2 60: Average distance: 1.00000 nm 60: Standard deviation: 0.00000 nm -60: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (7 ms) +60: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (3 ms) 60: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices 60: Analyzed topology coordinates 60: @@ -39968,7 +40004,7 @@ 60: Number of samples: 2 60: Average distance: 1.00000 nm 60: Standard deviation: 0.00000 nm -60: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (129 ms) +60: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (3 ms) 60: [ RUN ] DistanceModuleTest.HandlesSelectionFromLargeGroup 60: Analyzed topology coordinates 60: @@ -39985,8 +40021,8 @@ 60: Number of samples: 10 60: Average distance: 1.82913 nm 60: Standard deviation: 0.78478 nm -60: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (9 ms) -60: [----------] 6 tests from DistanceModuleTest (159 ms total) +60: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (4 ms) +60: [----------] 6 tests from DistanceModuleTest (16 ms total) 60: 60: [----------] 2 tests from ExtractClusterModuleTest 60: [ RUN ] ExtractClusterModuleTest.WorksWithAllAtoms @@ -39994,13 +40030,13 @@ 60: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 60: Analyzed 26 frames, last time 0.050 60: There are 8 clusters containing 26 structures, highest framenr is 25 -60: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (22 ms) +60: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (2 ms) 60: [ RUN ] ExtractClusterModuleTest.WorksWithAtomSubset 60: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 60: Analyzed 26 frames, last time 0.050 60: There are 8 clusters containing 26 structures, highest framenr is 25 60: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (2 ms) -60: [----------] 2 tests from ExtractClusterModuleTest (24 ms total) +60: [----------] 2 tests from ExtractClusterModuleTest (5 ms total) 60: 60: [----------] 2 tests from FreeVolumeModuleTest 60: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolume @@ -40069,7 +40105,7 @@ 60: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 60: Molecular van der Waals volume assuming homogeneity: 0.1256 +/- 0.0000 nm^3 60: Fractional free volume 0.194 +/- 0.000 -60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (82 ms) +60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (49 ms) 60: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolumeSelection 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) @@ -40126,8 +40162,8 @@ 60: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 60: Molecular van der Waals volume assuming homogeneity: 0.1247 +/- 0.0000 nm^3 60: Fractional free volume 0.200 +/- 0.000 -60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (59 ms) -60: [----------] 2 tests from FreeVolumeModuleTest (142 ms total) +60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (48 ms) +60: [----------] 2 tests from FreeVolumeModuleTest (98 ms total) 60: 60: [----------] 13 tests from MsdModuleTest 60: [ RUN ] MsdModuleTest.threeDimensionalDiffusion @@ -40143,7 +40179,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] MsdModuleTest.threeDimensionalDiffusion (3 ms) +60: [ OK ] MsdModuleTest.threeDimensionalDiffusion (2 ms) 60: [ RUN ] MsdModuleTest.twoDimensionalDiffusion 60: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 60: Analyzed 10 frames, last time 9.000 @@ -40225,7 +40261,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to 2039279609 +60: Setting the LD random seed to -84149917 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40254,7 +40290,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.multipleGroupsWork (24 ms) +60: [ OK ] MsdModuleTest.multipleGroupsWork (69 ms) 60: [ RUN ] MsdModuleTest.subPicosecondTrajectoryWorks 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_subPicosecondTrajectoryWorks.mdp]: @@ -40294,7 +40330,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 0.200 Reading frame 3 time 0.300 Reading frame 4 time 0.400 Reading frame 5 time 0.500 Reading frame 6 time 0.600 Reading frame 7 time 0.700 Reading frame 8 time 0.800 Reading frame 9 time 0.900 Reading frame 10 time 1.000 Reading frame 11 time 1.100 Reading frame 12 time 1.200 Reading frame 13 time 1.300 Reading frame 14 time 1.400 Reading frame 15 time 1.500 Reading frame 16 time 1.600 Reading frame 17 time 1.700 Reading frame 18 time 1.800 Reading frame 19 time 1.900 Reading frame 20 time 2.000 Last frame 20 time 2.000 60: Analyzed 21 frames, last time 2.000 -60: Setting the LD random seed to -4194572 +60: Setting the LD random seed to -5309460 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40323,7 +40359,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.subPicosecondTrajectoryWorks (161 ms) +60: [ OK ] MsdModuleTest.subPicosecondTrajectoryWorks (32 ms) 60: [ RUN ] MsdModuleTest.trestartLessThanDt 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.mdp]: @@ -40359,7 +40395,7 @@ 60: There were 5 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -683803905 +60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to 801470079 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40388,7 +40424,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.trestartLessThanDt (164 ms) +60: [ OK ] MsdModuleTest.trestartLessThanDt (79 ms) 60: [ RUN ] MsdModuleTest.trestartGreaterThanDt 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.mdp]: @@ -40426,7 +40462,7 @@ 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -1073786897 +60: Setting the LD random seed to -33839233 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40455,7 +40491,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.trestartGreaterThanDt (101 ms) +60: [ OK ] MsdModuleTest.trestartGreaterThanDt (104 ms) 60: [ RUN ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.mdp]: @@ -40491,7 +40527,7 @@ 60: There were 5 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to 1207941079 +60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -681071882 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40520,7 +40556,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt (186 ms) +60: [ OK ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt (171 ms) 60: [ RUN ] MsdModuleTest.molTest 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.mdp]: @@ -40558,7 +40594,7 @@ 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -276893713 +60: Setting the LD random seed to 1073637885 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40587,7 +40623,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.molTest (39 ms) +60: [ OK ] MsdModuleTest.molTest (181 ms) 60: [ RUN ] MsdModuleTest.beginFit 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.mdp]: @@ -40627,7 +40663,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -13976517 +60: Setting the LD random seed to 2011686461 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40656,7 +40692,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.beginFit (57 ms) +60: [ OK ] MsdModuleTest.beginFit (195 ms) 60: [ RUN ] MsdModuleTest.endFit 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.mdp]: @@ -40696,7 +40732,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -754980655 +60: Setting the LD random seed to -1699826561 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40725,7 +40761,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.endFit (67 ms) +60: [ OK ] MsdModuleTest.endFit (23 ms) 60: [ RUN ] MsdModuleTest.notEnoughPointsForFitErrorEstimate 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.mdp]: @@ -40768,7 +40804,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -67436652 +60: Setting the LD random seed to 330667771 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40797,8 +40833,8 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (105 ms) -60: [----------] 13 tests from MsdModuleTest (922 ms total) +60: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (90 ms) +60: [----------] 13 tests from MsdModuleTest (955 ms total) 60: 60: [----------] 9 tests from PairDistanceModuleTest 60: [ RUN ] PairDistanceModuleTest.ComputesAllDistances @@ -40918,7 +40954,7 @@ 60: using another file format for your input. 60: 60: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (1 ms) -60: [----------] 9 tests from PairDistanceModuleTest (15 ms total) +60: [----------] 9 tests from PairDistanceModuleTest (17 ms total) 60: 60: [----------] 5 tests from RdfModuleTest 60: [ RUN ] RdfModuleTest.BasicTest @@ -40933,12 +40969,12 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] RdfModuleTest.BasicTest (12 ms) +60: [ OK ] RdfModuleTest.BasicTest (20 ms) 60: [ RUN ] RdfModuleTest.SelectionsSolelyFromIndexFileWork 60: Reading frames from gro file '216H2O,WATJP01,SPC216,SPC-MODEL,300K,BOX(M)=1.86206NM,WFVG,MAR. 1984', 648 atoms. 60: Reading frame 0 time 0.000 Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 -60: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (11 ms) +60: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (17 ms) 60: [ RUN ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork 60: Analyzed topology coordinates 60: @@ -40951,7 +40987,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (12 ms) +60: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (20 ms) 60: [ RUN ] RdfModuleTest.CalculatesSurf 60: Analyzed topology coordinates 60: @@ -40964,7 +41000,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] RdfModuleTest.CalculatesSurf (6 ms) +60: [ OK ] RdfModuleTest.CalculatesSurf (8 ms) 60: [ RUN ] RdfModuleTest.CalculatesXY 60: Analyzed topology coordinates 60: @@ -40977,8 +41013,8 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] RdfModuleTest.CalculatesXY (13 ms) -60: [----------] 5 tests from RdfModuleTest (57 ms total) +60: [ OK ] RdfModuleTest.CalculatesXY (22 ms) +60: [----------] 5 tests from RdfModuleTest (90 ms total) 60: 60: [----------] 5 tests from SasaModuleTest 60: [ RUN ] SasaModuleTest.BasicTest @@ -41024,7 +41060,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates -60: [ OK ] SasaModuleTest.BasicTest (7 ms) +60: [ OK ] SasaModuleTest.BasicTest (10 ms) 60: [ RUN ] SasaModuleTest.HandlesSelectedResidues 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -41112,7 +41148,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates -60: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (3 ms) +60: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (5 ms) 60: [ RUN ] SasaModuleTest.HandlesDynamicOutputGroup 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -41201,7 +41237,7 @@ 60: 60: Analyzed topology coordinates 60: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (7 ms) -60: [----------] 5 tests from SasaModuleTest (32 ms total) +60: [----------] 5 tests from SasaModuleTest (37 ms total) 60: 60: [----------] 8 tests from SelectModuleTest 60: [ RUN ] SelectModuleTest.BasicTest @@ -41218,7 +41254,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.BasicTest (4 ms) +60: [ OK ] SelectModuleTest.BasicTest (3 ms) 60: [ RUN ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -41248,7 +41284,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (2 ms) +60: [ OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (3 ms) 60: [ RUN ] SelectModuleTest.HandlesMaxPDBOutput 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -41278,7 +41314,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.HandlesSelectedPDBOutput (3 ms) +60: [ OK ] SelectModuleTest.HandlesSelectedPDBOutput (2 ms) 60: [ RUN ] SelectModuleTest.NormalizesSizes 60: Analyzed topology coordinates 60: @@ -41291,7 +41327,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.NormalizesSizes (2 ms) +60: [ OK ] SelectModuleTest.NormalizesSizes (1 ms) 60: [ RUN ] SelectModuleTest.WritesResidueNumbers 60: Analyzed topology coordinates 60: @@ -41304,7 +41340,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.WritesResidueNumbers (2 ms) +60: [ OK ] SelectModuleTest.WritesResidueNumbers (1 ms) 60: [ RUN ] SelectModuleTest.WritesResidueIndices 60: Analyzed topology coordinates 60: @@ -41317,8 +41353,8 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.WritesResidueIndices (2 ms) -60: [----------] 8 tests from SelectModuleTest (22 ms total) +60: [ OK ] SelectModuleTest.WritesResidueIndices (1 ms) +60: [----------] 8 tests from SelectModuleTest (21 ms total) 60: 60: [----------] 10 tests from SurfaceAreaTest 60: [ RUN ] SurfaceAreaTest.ComputesSinglePoint @@ -41340,8 +41376,8 @@ 60: [ RUN ] SurfaceAreaTest.Computes100PointsWithRectangularPBC 60: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (2 ms) 60: [ RUN ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC -60: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (102 ms) -60: [----------] 10 tests from SurfaceAreaTest (111 ms total) +60: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (1 ms) +60: [----------] 10 tests from SurfaceAreaTest (8 ms total) 60: 60: [----------] 4 tests from TopologyInformation 60: [ RUN ] TopologyInformation.CantWorkWithoutReadingAFile @@ -41369,7 +41405,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] TopologyInformation.WorksWithPdbFile (3 ms) +60: [ OK ] TopologyInformation.WorksWithPdbFile (1 ms) 60: [ RUN ] TopologyInformation.WorksWithTprFromPdbFile 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.mdp]: @@ -41403,7 +41439,7 @@ 60: There were 4 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -60: Setting the LD random seed to -1950486599 +60: Setting the LD random seed to -1082917137 60: 60: Generated 330891 of the 330891 non-bonded parameter combinations 60: @@ -41417,8 +41453,8 @@ 60: Analysing Protein... 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (540 ms) -60: [----------] 4 tests from TopologyInformation (546 ms total) +60: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (219 ms) +60: [----------] 4 tests from TopologyInformation (223 ms total) 60: 60: [----------] 4 tests from TrajectoryModuleTest 60: [ RUN ] TrajectoryModuleTest.BasicTest @@ -41435,7 +41471,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] TrajectoryModuleTest.BasicTest (3 ms) +60: [ OK ] TrajectoryModuleTest.BasicTest (1 ms) 60: [ RUN ] TrajectoryModuleTest.PlotsXOnly 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -41450,7 +41486,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] TrajectoryModuleTest.PlotsXOnly (2 ms) +60: [ OK ] TrajectoryModuleTest.PlotsXOnly (1 ms) 60: [ RUN ] TrajectoryModuleTest.HandlesNoVelocities 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -41465,7 +41501,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] TrajectoryModuleTest.HandlesNoVelocities (2 ms) +60: [ OK ] TrajectoryModuleTest.HandlesNoVelocities (1 ms) 60: [ RUN ] TrajectoryModuleTest.HandlesNoForces 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -41481,7 +41517,7 @@ 60: using another file format for your input. 60: 60: [ OK ] TrajectoryModuleTest.HandlesNoForces (1 ms) -60: [----------] 4 tests from TrajectoryModuleTest (10 ms total) +60: [----------] 4 tests from TrajectoryModuleTest (6 ms total) 60: 60: [----------] 5 tests from UnionFinderTest 60: [ RUN ] UnionFinderTest.WorksEmpty @@ -41534,7 +41570,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/0 (187 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/0 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/1 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41567,7 +41603,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/1 (24 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/1 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/2 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41600,7 +41636,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/2 (119 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/2 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/3 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41633,7 +41669,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/3 (138 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/3 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/4 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41666,7 +41702,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/4 (90 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/4 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/5 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41699,7 +41735,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/5 (23 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/5 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/6 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41732,7 +41768,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/6 (23 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/6 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/7 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41765,7 +41801,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/7 (23 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/7 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/8 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41798,7 +41834,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/8 (118 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/8 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/9 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41831,7 +41867,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/9 (23 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/9 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/10 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41864,7 +41900,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/10 (23 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/10 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/11 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41897,7 +41933,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/11 (24 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/11 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/12 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41930,7 +41966,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/12 (132 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/12 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/13 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41963,7 +41999,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/13 (22 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/13 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/14 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41996,7 +42032,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/14 (23 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/14 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/15 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42029,7 +42065,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/15 (23 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/15 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/16 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42062,7 +42098,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/16 (23 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/16 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/17 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42095,7 +42131,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/17 (22 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/17 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/18 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42128,7 +42164,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/18 (386 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/18 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/19 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42161,7 +42197,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/19 (30 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/19 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/20 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42194,7 +42230,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/20 (23 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/20 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/21 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42227,7 +42263,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/21 (106 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/21 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/22 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42260,7 +42296,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/22 (106 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/22 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/23 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42293,7 +42329,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/23 (23 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/23 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/24 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42326,7 +42362,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/24 (52 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/24 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/25 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42359,7 +42395,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/25 (98 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/25 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/26 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42392,7 +42428,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/26 (23 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/26 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/27 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42425,7 +42461,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/27 (96 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/27 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/28 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42458,7 +42494,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/28 (23 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/28 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/29 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42491,7 +42527,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/29 (23 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/29 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/30 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42524,7 +42560,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/30 (147 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/30 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/31 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42557,7 +42593,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/31 (115 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/31 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/32 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42590,7 +42626,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/32 (23 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/32 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/33 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42623,7 +42659,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/33 (91 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/33 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/34 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42656,7 +42692,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/34 (100 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/34 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/35 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42689,7 +42725,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/35 (23 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/35 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/36 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42722,7 +42758,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/36 (23 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/36 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/37 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42755,7 +42791,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/37 (171 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/37 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/38 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42788,7 +42824,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/38 (24 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/38 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/39 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42821,7 +42857,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/39 (24 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/39 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/40 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42854,7 +42890,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/40 (25 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/40 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/41 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42887,7 +42923,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/41 (23 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/41 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/42 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42920,7 +42956,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/42 (22 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/42 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/43 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42953,7 +42989,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/43 (155 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/43 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/44 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42986,7 +43022,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/44 (219 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/44 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/45 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43019,7 +43055,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/45 (24 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/45 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/46 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43052,7 +43088,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/46 (23 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/46 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/47 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43085,7 +43121,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/47 (23 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/47 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/48 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43118,7 +43154,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/48 (23 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/48 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/49 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43151,7 +43187,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/49 (108 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/49 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/50 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43184,7 +43220,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/50 (23 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/50 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/51 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43217,7 +43253,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/51 (478 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/51 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/52 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43250,7 +43286,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/52 (302 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/52 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/53 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43283,7 +43319,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/53 (23 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/53 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/54 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43316,7 +43352,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/54 (23 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/54 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/55 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43349,7 +43385,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/55 (24 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/55 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/56 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43382,7 +43418,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/56 (23 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/56 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/57 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43415,7 +43451,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/57 (23 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/57 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/58 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43448,7 +43484,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/58 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/58 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/59 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43481,7 +43517,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/59 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/59 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/60 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43514,7 +43550,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/60 (110 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/60 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/61 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43547,7 +43583,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/61 (24 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/61 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/62 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43580,7 +43616,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/62 (23 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/62 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/63 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43613,7 +43649,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/63 (23 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/63 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/64 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43646,7 +43682,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/64 (23 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/64 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/65 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43679,7 +43715,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/65 (22 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/65 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/66 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43712,7 +43748,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/66 (21 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/66 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/67 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43745,7 +43781,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/67 (21 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/67 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/68 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43778,7 +43814,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/68 (21 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/68 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/69 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43811,7 +43847,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/69 (20 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/69 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/70 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43844,7 +43880,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/70 (21 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/70 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/71 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43877,7 +43913,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/71 (15 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/71 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/72 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43910,7 +43946,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/72 (80 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/72 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/73 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43943,7 +43979,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/73 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/73 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/74 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43976,7 +44012,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/74 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/74 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/75 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44042,7 +44078,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/76 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/76 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/77 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44075,7 +44111,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/77 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/77 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/78 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44108,7 +44144,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/78 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/78 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/79 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44141,7 +44177,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/79 (17 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/79 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/80 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44174,7 +44210,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/80 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/80 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/81 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44207,7 +44243,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/81 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/81 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/82 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44240,7 +44276,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/82 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/82 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/83 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44273,7 +44309,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/83 (86 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/83 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/84 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44306,7 +44342,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/84 (72 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/84 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/85 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44339,7 +44375,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/85 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/85 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/86 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44372,7 +44408,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/86 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/86 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/87 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44405,7 +44441,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/87 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/87 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/88 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44438,7 +44474,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/88 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/88 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/89 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44471,7 +44507,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/89 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/89 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/90 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44504,7 +44540,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/90 (149 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/90 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/91 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44537,7 +44573,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/91 (89 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/91 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/92 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44570,7 +44606,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/92 (17 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/92 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/93 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44603,7 +44639,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/93 (18 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/93 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/94 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44636,7 +44672,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/94 (22 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/94 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/95 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44669,7 +44705,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/95 (22 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/95 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/96 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44702,7 +44738,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/96 (120 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/96 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/97 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44735,7 +44771,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/97 (15 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/97 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/98 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44768,7 +44804,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/98 (15 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/98 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/99 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44801,7 +44837,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/99 (83 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/99 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/100 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44834,7 +44870,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/100 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/100 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/101 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44867,7 +44903,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/101 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/101 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/102 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44900,7 +44936,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/102 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/102 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/103 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44933,7 +44969,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/103 (20 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/103 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/104 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44966,7 +45002,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/104 (82 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/104 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/105 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44999,7 +45035,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/105 (16 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/105 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/106 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45032,7 +45068,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/106 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/106 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/107 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45098,7 +45134,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/108 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/108 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/109 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45131,7 +45167,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/109 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/109 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/110 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45164,7 +45200,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/110 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/110 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/111 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45230,7 +45266,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/112 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/112 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/113 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45329,7 +45365,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/115 (63 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/115 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/116 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45362,7 +45398,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/116 (85 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/116 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/117 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45395,7 +45431,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/117 (17 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/117 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/118 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45428,7 +45464,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/118 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/118 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/119 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45461,7 +45497,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/119 (100 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/119 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/120 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45494,7 +45530,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/120 (22 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/120 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/121 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45527,7 +45563,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/121 (63 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/121 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/122 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45560,7 +45596,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/122 (16 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/122 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/123 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45593,7 +45629,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/123 (16 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/123 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/124 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45626,7 +45662,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/124 (20 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/124 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/125 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45659,7 +45695,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/125 (44 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/125 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/126 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45692,7 +45728,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/126 (86 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/126 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/127 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45725,7 +45761,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/127 (123 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/127 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/128 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -45758,7 +45794,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/128 (184 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/128 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/129 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -45791,7 +45827,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/129 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/129 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/130 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -45824,7 +45860,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/130 (172 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/130 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/131 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -45857,7 +45893,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/131 (15 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/131 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/132 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -45890,7 +45926,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/132 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/132 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/133 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -45956,7 +45992,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/134 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/134 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/135 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -45989,7 +46025,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/135 (122 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/135 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/136 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46022,7 +46058,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/136 (17 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/136 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/137 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46055,7 +46091,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/137 (17 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/137 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/138 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46088,7 +46124,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/138 (46 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/138 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/139 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46121,7 +46157,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/139 (17 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/139 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/140 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46154,7 +46190,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/140 (18 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/140 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/141 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46187,7 +46223,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/141 (18 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/141 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/142 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46220,7 +46256,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/142 (65 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/142 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/143 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46253,7 +46289,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/143 (90 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/143 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/144 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46286,7 +46322,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/144 (47 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/144 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/145 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46319,7 +46355,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/145 (15 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/145 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/146 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46352,7 +46388,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/146 (18 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/146 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/147 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46385,7 +46421,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/147 (54 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/147 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/148 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46418,7 +46454,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/148 (16 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/148 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/149 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46451,7 +46487,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/149 (85 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/149 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/150 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46484,7 +46520,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/150 (18 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/150 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/151 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46517,7 +46553,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/151 (18 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/151 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/152 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46550,7 +46586,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/152 (21 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/152 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/153 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46583,7 +46619,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/153 (16 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/153 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/154 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46616,7 +46652,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/154 (16 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/154 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/155 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46649,7 +46685,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/155 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/155 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/156 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46682,7 +46718,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/156 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/156 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/157 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46715,7 +46751,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/157 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/157 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/158 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46748,7 +46784,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/158 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/158 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/159 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46781,7 +46817,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/159 (17 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/159 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/160 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46814,7 +46850,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/160 (39 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/160 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/161 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46847,7 +46883,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/161 (18 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/161 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/162 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46880,7 +46916,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/162 (17 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/162 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/163 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46913,7 +46949,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/163 (18 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/163 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/164 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46946,7 +46982,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/164 (20 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/164 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/165 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46979,7 +47015,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/165 (17 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/165 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/166 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47012,7 +47048,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/166 (17 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/166 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/167 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47045,7 +47081,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/167 (17 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/167 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/168 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47078,7 +47114,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/168 (17 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/168 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/169 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47111,7 +47147,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/169 (47 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/169 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/170 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47144,7 +47180,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/170 (25 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/170 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/171 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47177,7 +47213,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/171 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/171 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/172 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47210,7 +47246,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/172 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/172 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/173 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47243,7 +47279,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/173 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/173 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/174 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47276,7 +47312,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/174 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/174 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/175 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47309,7 +47345,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/175 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/175 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/176 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47342,7 +47378,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/176 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/176 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/177 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47375,7 +47411,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/177 (15 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/177 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/178 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47408,7 +47444,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/178 (17 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/178 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/179 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47441,7 +47477,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/179 (17 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/179 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/180 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47474,7 +47510,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/180 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/180 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/181 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47507,7 +47543,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/181 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/181 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/182 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47540,7 +47576,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/182 (23 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/182 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/183 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47573,7 +47609,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/183 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/183 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/184 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47606,7 +47642,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/184 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/184 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/185 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47639,7 +47675,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/185 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/185 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/186 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47672,7 +47708,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/186 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/186 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/187 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47705,7 +47741,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/187 (16 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/187 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/188 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47738,7 +47774,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/188 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/188 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/189 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47771,7 +47807,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/189 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/189 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/190 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47804,7 +47840,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/190 (17 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/190 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/191 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47837,8 +47873,8 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/191 (16 ms) -60: [----------] 192 tests from MoleculeTests/DsspModuleTest (8532 ms total) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/191 (9 ms) +60: [----------] 192 tests from MoleculeTests/DsspModuleTest (2425 ms total) 60: 60: [----------] 3 tests from GyrateTests/GyrateModuleTest 60: [ RUN ] GyrateTests/GyrateModuleTest.Works/0 @@ -47846,20 +47882,20 @@ 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 -60: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (9 ms) +60: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (4 ms) 60: [ RUN ] GyrateTests/GyrateModuleTest.Works/1 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 -60: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (8 ms) +60: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (4 ms) 60: [ RUN ] GyrateTests/GyrateModuleTest.Works/2 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 -60: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (7 ms) -60: [----------] 3 tests from GyrateTests/GyrateModuleTest (25 ms total) +60: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (4 ms) +60: [----------] 3 tests from GyrateTests/GyrateModuleTest (12 ms total) 60: 60: [----------] 96 tests from HBondTests/HbondModuleTest 60: [ RUN ] HBondTests/HbondModuleTest.Works/0 @@ -47879,7 +47915,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/0 (12 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/0 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/1 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -47897,7 +47933,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/1 (9 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/1 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/2 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -47915,7 +47951,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/2 (8 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/2 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/3 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -47933,7 +47969,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/3 (10 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/3 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/4 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -47951,7 +47987,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/4 (15 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/4 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/5 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -47969,7 +48005,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/5 (18 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/5 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/6 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -47987,7 +48023,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/6 (11 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/6 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/7 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48005,7 +48041,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/7 (14 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/7 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/8 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48023,7 +48059,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/8 (11 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/8 (8 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/9 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48041,7 +48077,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/9 (9 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/9 (8 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/10 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48059,7 +48095,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/10 (10 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/10 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/11 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48077,7 +48113,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/11 (10 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/11 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/12 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48095,7 +48131,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/12 (13 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/12 (8 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/13 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48113,7 +48149,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/13 (12 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/13 (8 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/14 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48131,7 +48167,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/14 (10 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/14 (8 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/15 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48149,7 +48185,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/15 (10 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/15 (8 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/16 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48167,7 +48203,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/16 (14 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/16 (8 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/17 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48185,7 +48221,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/17 (10 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/17 (8 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/18 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48203,7 +48239,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/18 (15 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/18 (8 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/19 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48221,7 +48257,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/19 (10 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/19 (8 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/20 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48239,7 +48275,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/20 (11 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/20 (8 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/21 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48257,7 +48293,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/21 (9 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/21 (8 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/22 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48275,7 +48311,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/22 (10 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/22 (8 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/23 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48293,7 +48329,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/23 (9 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/23 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/24 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48311,7 +48347,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/24 (11 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/24 (8 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/25 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48329,7 +48365,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/25 (9 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/25 (8 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/26 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48347,7 +48383,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/26 (10 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/26 (8 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/27 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48365,7 +48401,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/27 (11 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/27 (8 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/28 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48383,7 +48419,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/28 (16 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/28 (8 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/29 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48401,7 +48437,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/29 (15 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/29 (8 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/30 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48419,7 +48455,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/30 (17 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/30 (8 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/31 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48437,7 +48473,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/31 (14 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/31 (8 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/32 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48456,7 +48492,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/32 (47 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/32 (40 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/33 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48475,7 +48511,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/33 (46 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/33 (39 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/34 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48494,7 +48530,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/34 (44 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/34 (40 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/35 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48513,7 +48549,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/35 (45 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/35 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/36 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48532,7 +48568,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/36 (59 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/36 (39 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/37 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48551,7 +48587,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/37 (44 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/37 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/38 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48570,7 +48606,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/38 (158 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/38 (40 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/39 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48589,7 +48625,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/39 (124 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/39 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/40 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48608,7 +48644,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/40 (46 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/40 (40 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/41 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48627,7 +48663,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/41 (42 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/41 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/42 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48646,7 +48682,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/42 (42 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/42 (31 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/43 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48665,7 +48701,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/43 (42 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/43 (30 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/44 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48684,7 +48720,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/44 (807 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/44 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/45 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48703,7 +48739,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/45 (44 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/45 (30 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/46 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48722,7 +48758,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/46 (46 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/46 (31 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/47 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48741,7 +48777,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/47 (48 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/47 (30 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/48 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48761,7 +48797,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/48 (48 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/48 (31 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/49 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48781,7 +48817,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/49 (51 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/49 (30 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/50 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48801,7 +48837,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/50 (47 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/50 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/51 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48821,7 +48857,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/51 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/51 (30 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/52 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48841,7 +48877,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/52 (49 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/52 (31 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/53 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48861,7 +48897,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/53 (44 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/53 (30 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/54 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48881,7 +48917,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/54 (64 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/54 (31 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/55 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48901,7 +48937,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/55 (47 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/55 (30 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/56 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48921,7 +48957,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/56 (51 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/56 (31 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/57 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48941,7 +48977,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/57 (42 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/57 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/58 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48961,7 +48997,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/58 (72 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/58 (40 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/59 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48981,7 +49017,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/59 (79 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/59 (39 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/60 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49001,7 +49037,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/60 (116 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/60 (40 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/61 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49021,7 +49057,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/61 (125 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/61 (40 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/62 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49041,7 +49077,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/62 (80 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/62 (40 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/63 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49061,7 +49097,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/63 (196 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/63 (39 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/64 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49079,7 +49115,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/64 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/64 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/65 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49097,7 +49133,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/65 (176 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/65 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/66 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49115,7 +49151,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/66 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/66 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/67 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49133,7 +49169,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/67 (287 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/67 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/68 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49151,7 +49187,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/68 (69 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/68 (39 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/69 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49169,7 +49205,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/69 (73 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/69 (39 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/70 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49187,7 +49223,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/70 (399 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/70 (39 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/71 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49205,7 +49241,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/71 (41 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/71 (33 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/72 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49223,7 +49259,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/72 (38 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/72 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/73 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49241,7 +49277,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/73 (174 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/73 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/74 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49259,7 +49295,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/74 (39 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/74 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/75 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49277,7 +49313,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/75 (39 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/75 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/76 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49295,7 +49331,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/76 (39 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/76 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/77 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49313,7 +49349,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/77 (39 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/77 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/78 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49331,7 +49367,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/78 (39 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/78 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/79 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49349,7 +49385,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/79 (63 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/79 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/80 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49367,7 +49403,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/80 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/80 (30 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/81 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49385,7 +49421,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/81 (268 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/81 (33 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/82 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49403,7 +49439,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/82 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/82 (31 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/83 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49421,7 +49457,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/83 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/83 (31 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/84 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49439,7 +49475,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/84 (291 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/84 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/85 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49457,7 +49493,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/85 (53 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/85 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/86 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49475,7 +49511,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/86 (51 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/86 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/87 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49493,7 +49529,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/87 (180 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/87 (39 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/88 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49511,7 +49547,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/88 (106 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/88 (40 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/89 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49529,7 +49565,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/89 (111 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/89 (40 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/90 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49547,7 +49583,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/90 (73 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/90 (40 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/91 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49565,7 +49601,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/91 (82 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/91 (40 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/92 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49583,7 +49619,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/92 (97 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/92 (40 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/93 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49601,7 +49637,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/93 (38 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/93 (39 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/94 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49619,7 +49655,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/94 (38 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/94 (39 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/95 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49638,7 +49674,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/95 (40 ms) -60: [----------] 96 tests from HBondTests/HbondModuleTest (6763 ms total) +60: [----------] 96 tests from HBondTests/HbondModuleTest (2873 ms total) 60: 60: [----------] 4 tests from MoleculeTests/ScatteringModule 60: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/0 @@ -49664,7 +49700,7 @@ 60: DOI: 10.1134/S1027451013060372 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (114 ms) +60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (8 ms) 60: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/1 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 60: Last frame 0 time 0.000 @@ -49696,7 +49732,7 @@ 60: DOI: 10.1107/S0567739468000550 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (193 ms) +60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (191 ms) 60: [ RUN ] MoleculeTests/ScatteringModule.MCMode/0 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 60: Last frame 0 time 0.000 @@ -49752,13 +49788,13 @@ 60: DOI: 10.1107/S0567739468000550 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (45 ms) -60: [----------] 4 tests from MoleculeTests/ScatteringModule (361 ms total) +60: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (43 ms) +60: [----------] 4 tests from MoleculeTests/ScatteringModule (250 ms total) 60: 60: [----------] Global test environment tear-down -60: [==========] 393 tests from 21 test suites ran. (18360 ms total) +60: [==========] 393 tests from 21 test suites ran. (7532 ms total) 60: [ PASSED ] 393 tests. -60/92 Test #60: TrajectoryAnalysisUnitTests ............... Passed 18.38 sec +60/92 Test #60: TrajectoryAnalysisUnitTests ............... Passed 7.56 sec test 61 Start 61: EnergyAnalysisUnitTests @@ -49783,8 +49819,8 @@ 61: 61: 61: Wrote 8 lambda values with 101 samples as 808 dH data blocks to /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/energyanalysis/tests/Testing/Temporary/DhdlTest_ExtractDhdl_dhdl.xvg -61: [ OK ] DhdlTest.ExtractDhdl (56 ms) -61: [----------] 1 test from DhdlTest (56 ms total) +61: [ OK ] DhdlTest.ExtractDhdl (5 ms) +61: [----------] 1 test from DhdlTest (5 ms total) 61: 61: [----------] 1 test from OriresTest 61: [ RUN ] OriresTest.ExtractOrires @@ -49795,8 +49831,8 @@ 61: End your selection with 0 61: Selecting all 7 orientation restraints 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Reading energy frame 2 time 0.004 Reading energy frame 3 time 0.006 Reading energy frame 4 time 0.008 Reading energy frame 5 time 0.010 Reading energy frame 6 time 0.012 Reading energy frame 7 time 0.014 Reading energy frame 8 time 0.016 Reading energy frame 9 time 0.018 Reading energy frame 10 time 0.020 Last energy frame read 10 time 0.020 -61: [ OK ] OriresTest.ExtractOrires (60 ms) -61: [----------] 1 test from OriresTest (60 ms total) +61: [ OK ] OriresTest.ExtractOrires (5 ms) +61: [----------] 1 test from OriresTest (5 ms total) 61: 61: [----------] 5 tests from EnergyTest 61: [ RUN ] EnergyTest.ExtractEnergy @@ -49827,7 +49863,7 @@ 61: Potential -34142.2 39 228.993 -62.8906 (kJ/mol) 61: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 61: Total Energy -28009.8 39 258.637 -63.1577 (kJ/mol) -61: [ OK ] EnergyTest.ExtractEnergy (2 ms) +61: [ OK ] EnergyTest.ExtractEnergy (1 ms) 61: [ RUN ] EnergyTest.ExtractEnergyByNumber 61: Opened /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: @@ -49856,7 +49892,7 @@ 61: Coul. recip. 302.771 2.8 17.5152 12.5403 (kJ/mol) 61: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 61: Pres. DC -268.49 3 8.52175 13.2804 (bar) -61: [ OK ] EnergyTest.ExtractEnergyByNumber (2 ms) +61: [ OK ] EnergyTest.ExtractEnergyByNumber (1 ms) 61: [ RUN ] EnergyTest.ExtractEnergyMixed 61: Opened /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: @@ -49913,7 +49949,7 @@ 61: Energy Average Err.Est. RMSD Tot-Drift 61: ------------------------------------------------------------------------------- 61: 1/Viscosity 57767.2 -- 10666.2 -25998 (m s/kg) -61: [ OK ] EnergyTest.ExtractEnergyWithNumberInName (1 ms) +61: [ OK ] EnergyTest.ExtractEnergyWithNumberInName (0 ms) 61: [ RUN ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber 61: Opened /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests/ener_numberInName.edr as single precision energy file 61: @@ -49941,8 +49977,8 @@ 61: ------------------------------------------------------------------------------- 61: LJ (SR) -14.1095 -- 0.384124 0.932214 (kJ/mol) 61: 1/Viscosity 57767.2 -- 10666.2 -25998 (m s/kg) -61: [ OK ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber (1 ms) -61: [----------] 5 tests from EnergyTest (11 ms total) +61: [ OK ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber (0 ms) +61: [----------] 5 tests from EnergyTest (7 ms total) 61: 61: [----------] 3 tests from ViscosityTest 61: [ RUN ] ViscosityTest.EinsteinViscosity @@ -49968,7 +50004,7 @@ 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: 61: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -61: [ OK ] ViscosityTest.EinsteinViscosity (299 ms) +61: [ OK ] ViscosityTest.EinsteinViscosity (122 ms) 61: [ RUN ] ViscosityTest.EinsteinViscosityIntegral 61: Opened /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -49992,7 +50028,7 @@ 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: 61: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -61: [ OK ] ViscosityTest.EinsteinViscosityIntegral (272 ms) +61: [ OK ] ViscosityTest.EinsteinViscosityIntegral (182 ms) 61: [ RUN ] ViscosityTest.EinsteinViscosityDefaultArguments 61: Opened /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -50016,13 +50052,13 @@ 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: 61: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -61: [ OK ] ViscosityTest.EinsteinViscosityDefaultArguments (212 ms) -61: [----------] 3 tests from ViscosityTest (785 ms total) +61: [ OK ] ViscosityTest.EinsteinViscosityDefaultArguments (172 ms) +61: [----------] 3 tests from ViscosityTest (477 ms total) 61: 61: [----------] Global test environment tear-down -61: [==========] 12 tests from 5 test suites ran. (914 ms total) +61: [==========] 12 tests from 5 test suites ran. (496 ms total) 61: [ PASSED ] 12 tests. -61/92 Test #61: EnergyAnalysisUnitTests ................... Passed 0.93 sec +61/92 Test #61: EnergyAnalysisUnitTests ................... Passed 0.51 sec test 62 Start 62: ToolUnitTests @@ -50062,7 +50098,7 @@ 62: 62: 62: There were 4 NOTEs -62: Setting the LD random seed to -272761345 +62: Setting the LD random seed to -1342701831 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -50092,7 +50128,7 @@ 62: comm-mode = Linear 62: nstcomm = 100 62: bd-fric = 0 -62: ld-seed = -272761345 +62: ld-seed = -1342701831 62: emtol = 10 62: emstep = 0.01 62: niter = 20 @@ -52997,7 +53033,7 @@ 62: Compressed X: 156 (total 156 atoms) 62: Or. Res. Fit: 156 (total 156 atoms) 62: QMMM : 156 (total 156 atoms) -62: [ OK ] DumpTest.WorksWithTpr (5 ms) +62: [ OK ] DumpTest.WorksWithTpr (6 ms) 62: [ RUN ] DumpTest.WorksWithTprAndMdpWriting 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -53006,12 +53042,12 @@ 62: 62: [----------] 3 tests from HelpwritingTest 62: [ RUN ] HelpwritingTest.ConvertTprWritesHelp -62: [ OK ] HelpwritingTest.ConvertTprWritesHelp (140 ms) +62: [ OK ] HelpwritingTest.ConvertTprWritesHelp (0 ms) 62: [ RUN ] HelpwritingTest.DumpWritesHelp 62: [ OK ] HelpwritingTest.DumpWritesHelp (0 ms) 62: [ RUN ] HelpwritingTest.ReportMethodsWritesHelp 62: [ OK ] HelpwritingTest.ReportMethodsWritesHelp (0 ms) -62: [----------] 3 tests from HelpwritingTest (141 ms total) +62: [----------] 3 tests from HelpwritingTest (1 ms total) 62: 62: [----------] 7 tests from GmxMakeNdx 62: [ RUN ] GmxMakeNdx.WritesDefaultProteinIndexGroups @@ -53041,7 +53077,7 @@ 62: 'ri': residue index 62: 62: > -62: [ OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (107 ms) +62: [ OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (5 ms) 62: [ RUN ] GmxMakeNdx.HandlesNoStructureInput 62: Going to read 1 old index file(s) 62: Deducing 22 atoms in the system from indices in the index file @@ -53075,7 +53111,7 @@ 62: Merged two groups with OR: 22 10 -> 22 62: 62: > -62: [ OK ] GmxMakeNdx.HandlesNoStructureInput (3 ms) +62: [ OK ] GmxMakeNdx.HandlesNoStructureInput (0 ms) 62: [ RUN ] GmxMakeNdx.HandlesNotProtein 62: Going to read 1 old index file(s) 62: Deducing 6 atoms in the system from indices in the index file @@ -53090,7 +53126,7 @@ 62: 'ri': residue index 62: 62: > -62: [ OK ] GmxMakeNdx.HandlesNotProtein (1 ms) +62: [ OK ] GmxMakeNdx.HandlesNotProtein (0 ms) 62: [ RUN ] GmxMakeNdx.HandlesEmptyIndexResult 62: Going to read 1 old index file(s) 62: Deducing 22 atoms in the system from indices in the index file @@ -53166,7 +53202,7 @@ 62: Splitting group 1 'Water' into residues 62: 62: > -62: [ OK ] GmxMakeNdx.Splitres (1 ms) +62: [ OK ] GmxMakeNdx.Splitres (0 ms) 62: [ RUN ] GmxMakeNdx.Splitat 62: 62: Reading structure file @@ -53189,8 +53225,8 @@ 62: Splitting group 1 'Water' into atoms 62: 62: > -62: [ OK ] GmxMakeNdx.Splitat (1 ms) -62: [----------] 7 tests from GmxMakeNdx (117 ms total) +62: [ OK ] GmxMakeNdx.Splitat (0 ms) +62: [----------] 7 tests from GmxMakeNdx (10 ms total) 62: 62: [----------] 4 tests from ReportMethodsTest 62: @@ -53223,7 +53259,7 @@ 62: 62: 62: There were 4 NOTEs -62: Setting the LD random seed to 1811610604 +62: Setting the LD random seed to 1438117887 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -53243,7 +53279,7 @@ 62: [ OK ] ReportMethodsTest.WritesCorrectHeadersUnformatted (0 ms) 62: [ RUN ] ReportMethodsTest.WritesCorrectInformation 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ReportMethodsTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -62: [ OK ] ReportMethodsTest.WritesCorrectInformation (109 ms) +62: [ OK ] ReportMethodsTest.WritesCorrectInformation (0 ms) 62: [ RUN ] ReportMethodsTest.ToolEndToEndTest 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ReportMethodsTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 62: section: Methods @@ -53257,7 +53293,7 @@ 62: with a cut-off of 1 nm. 62: A single cut-off of 1.1 nm was used for Van der Waals interactions. 62: [ OK ] ReportMethodsTest.ToolEndToEndTest (0 ms) -62: [----------] 4 tests from ReportMethodsTest (110 ms total) +62: [----------] 4 tests from ReportMethodsTest (1 ms total) 62: 62: [----------] 4 tests from ConvertTprTest 62: [ RUN ] ConvertTprTest.ExtendRuntimeExtensionTest @@ -53296,7 +53332,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended_again.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -62: Setting the LD random seed to -1227162691 +62: Setting the LD random seed to -138413313 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -53346,7 +53382,7 @@ 62: Run end step 200000 62: Run end time 200 ps 62: -62: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (736 ms) +62: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (235 ms) 62: [ RUN ] ConvertTprTest.UntilRuntimeExtensionTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.mdp]: @@ -53381,7 +53417,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -62: Setting the LD random seed to 1365230574 +62: Setting the LD random seed to 2080137202 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -53413,7 +53449,7 @@ 62: Run end step 100000 62: Run end time 100 ps 62: -62: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (1060 ms) +62: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (333 ms) 62: [ RUN ] ConvertTprTest.nstepRuntimeExtensionTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.mdp]: @@ -53449,7 +53485,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 62: Setting nsteps to 102 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -62: Setting the LD random seed to -1073893449 +62: Setting the LD random seed to -135807017 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -53480,7 +53516,7 @@ 62: Run end step 102 62: Run end time 0.102 ps 62: -62: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (424 ms) +62: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (245 ms) 62: [ RUN ] ConvertTprTest.generateVelocitiesTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.mdp]: @@ -53515,7 +53551,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_new_velocities.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -62: Setting the LD random seed to -830889985 +62: Setting the LD random seed to 1609924593 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -53529,8 +53565,8 @@ 62: Analysing Protein... 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] ConvertTprTest.generateVelocitiesTest (426 ms) -62: [----------] 4 tests from ConvertTprTest (2648 ms total) +62: [ OK ] ConvertTprTest.generateVelocitiesTest (248 ms) +62: [----------] 4 tests from ConvertTprTest (1062 ms total) 62: 62: [----------] 1 test from ConvertTprNoVelocityTest 62: [ RUN ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest @@ -53568,7 +53604,7 @@ 62: 62: There were 4 NOTEs 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -62: Setting the LD random seed to -84521 +62: Setting the LD random seed to -1610760194 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -53580,8 +53616,8 @@ 62: Analysing Protein... 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest (581 ms) -62: [----------] 1 test from ConvertTprNoVelocityTest (581 ms total) +62: [ OK ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest (242 ms) +62: [----------] 1 test from ConvertTprNoVelocityTest (242 ms total) 62: 62: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr @@ -53769,7 +53805,7 @@ 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' 62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 (0 ms) -62: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (9 ms total) +62: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (10 ms total) 62: 62: [----------] 30 tests from Works/TrjconvDumpTest 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00 @@ -53848,7 +53884,7 @@ 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. -62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_00 (0 ms) +62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_00 (1 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_30 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -53861,7 +53897,7 @@ 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. -62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_30 (0 ms) +62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_30 (1 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_1_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -53874,7 +53910,7 @@ 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. -62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_1_00 (0 ms) +62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_1_00 (1 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_999999_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -53887,7 +53923,7 @@ 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. -62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_999999_00 (0 ms) +62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_999999_00 (1 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time__1_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 @@ -54135,12 +54171,12 @@ 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 (0 ms) -62: [----------] 30 tests from Works/TrjconvDumpTest (14 ms total) +62: [----------] 30 tests from Works/TrjconvDumpTest (19 ms total) 62: 62: [----------] Global test environment tear-down -62: [==========] 63 tests from 8 test suites ran. (4499 ms total) +62: [==========] 63 tests from 8 test suites ran. (1909 ms total) 62: [ PASSED ] 63 tests. -62/92 Test #62: ToolUnitTests ............................. Passed 4.51 sec +62/92 Test #62: ToolUnitTests ............................. Passed 1.92 sec test 63 Start 63: ToolWithLeaksUnitTests @@ -54201,7 +54237,7 @@ 63: Reduced ilist LJ14 from 399 to 107 entries 63: Reduced block excls from 156 to 75 index-, 1828 to 635 a-entries 63: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_selectIndexTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -63: Setting the LD random seed to -1109590017 +63: Setting the LD random seed to 1572730616 63: 63: Generated 330891 of the 330891 non-bonded parameter combinations 63: @@ -54216,8 +54252,8 @@ 63: 63: This run will generate roughly 0 Mb of data 63: Selected 2: 'Protein-H' -63: [ OK ] ConvertTprTest.selectIndexTest (448 ms) -63: [----------] 1 test from ConvertTprTest (448 ms total) +63: [ OK ] ConvertTprTest.selectIndexTest (251 ms) +63: [----------] 1 test from ConvertTprTest (251 ms total) 63: 63: [----------] 1 test from ConvertTprNoVelocityTest 63: [ RUN ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity @@ -54274,7 +54310,7 @@ 63: Reduced ilist LJ14 from 399 to 107 entries 63: Reduced block excls from 156 to 75 index-, 1828 to 635 a-entries 63: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_selectIndexTestWithoutVelocity_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -63: Setting the LD random seed to -297943443 +63: Setting the LD random seed to -544424001 63: 63: Generated 330891 of the 330891 non-bonded parameter combinations 63: @@ -54287,13 +54323,13 @@ 63: 63: This run will generate roughly 0 Mb of data 63: Selected 2: 'Protein-H' -63: [ OK ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity (463 ms) -63: [----------] 1 test from ConvertTprNoVelocityTest (463 ms total) +63: [ OK ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity (248 ms) +63: [----------] 1 test from ConvertTprNoVelocityTest (248 ms total) 63: 63: [----------] Global test environment tear-down -63: [==========] 2 tests from 2 test suites ran. (912 ms total) +63: [==========] 2 tests from 2 test suites ran. (500 ms total) 63: [ PASSED ] 2 tests. -63/92 Test #63: ToolWithLeaksUnitTests .................... Passed 0.93 sec +63/92 Test #63: ToolWithLeaksUnitTests .................... Passed 0.51 sec test 64 Start 64: FileIOTests @@ -54358,7 +54394,7 @@ 64: [ OK ] MatioTest.CanConvertToNewRealMatrix (0 ms) 64: [ RUN ] MatioTest.CanReadSingleMatrixAfterWriting 64: 33% 66%100% 33% 66%100%[ OK ] MatioTest.CanReadSingleMatrixAfterWriting (1 ms) -64: [----------] 4 tests from MatioTest (2 ms total) +64: [----------] 4 tests from MatioTest (1 ms total) 64: 64: [----------] 3 tests from MrcSerializer 64: [ RUN ] MrcSerializer.DefaultHeaderValuesAreSet @@ -54377,7 +54413,7 @@ 64: [ RUN ] MrcDensityMap.ReadsCoordinateTransformationFromFile 64: [ OK ] MrcDensityMap.ReadsCoordinateTransformationFromFile (0 ms) 64: [ RUN ] MrcDensityMap.ReadsDensityDataFromFile -64: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (1 ms) +64: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (0 ms) 64: [----------] 4 tests from MrcDensityMap (1 ms total) 64: 64: [----------] 8 tests from MrcDensityMapHeaderTest @@ -55225,12 +55261,12 @@ 64: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/2 (0 ms) 64: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 64: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 (0 ms) -64: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (2 ms total) +64: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (1 ms total) 64: 64: [----------] Global test environment tear-down -64: [==========] 421 tests from 17 test suites ran. (14 ms total) +64: [==========] 421 tests from 17 test suites ran. (12 ms total) 64: [ PASSED ] 421 tests. -64/92 Test #64: FileIOTests ............................... Passed 0.22 sec +64/92 Test #64: FileIOTests ............................... Passed 0.04 sec test 65 Start 65: SelectionUnitTests @@ -55275,7 +55311,7 @@ 65: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesPositive (0 ms) 65: [ RUN ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative 65: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative (0 ms) -65: [----------] 15 tests from IndexBlockTest (5 ms total) +65: [----------] 15 tests from IndexBlockTest (1 ms total) 65: 65: [----------] 11 tests from IndexMapTest 65: [ RUN ] IndexMapTest.InitializesAtomBlock @@ -55300,7 +55336,7 @@ 65: [ OK ] IndexMapTest.MapsResidueBlocksWithMask (0 ms) 65: [ RUN ] IndexMapTest.HandlesMultipleRequests 65: [ OK ] IndexMapTest.HandlesMultipleRequests (0 ms) -65: [----------] 11 tests from IndexMapTest (6 ms total) +65: [----------] 11 tests from IndexMapTest (2 ms total) 65: 65: [----------] 3 tests from IndexGroupsAndNamesTest 65: [ RUN ] IndexGroupsAndNamesTest.containsNames @@ -55315,7 +55351,7 @@ 65: [ RUN ] NeighborhoodSearchTest.SimpleSearch 65: [ OK ] NeighborhoodSearchTest.SimpleSearch (10 ms) 65: [ RUN ] NeighborhoodSearchTest.SimpleSearchXY -65: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (12 ms) +65: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (9 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchBox 65: [ OK ] NeighborhoodSearchTest.GridSearchBox (1 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchTriclinic @@ -55329,7 +55365,7 @@ 65: [ RUN ] NeighborhoodSearchTest.SimpleSelfPairsSearch 65: [ OK ] NeighborhoodSearchTest.SimpleSelfPairsSearch (0 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSelfPairsSearch -65: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (24 ms) +65: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (25 ms) 65: [ RUN ] NeighborhoodSearchTest.HandlesConcurrentSearches 65: [ OK ] NeighborhoodSearchTest.HandlesConcurrentSearches (0 ms) 65: [ RUN ] NeighborhoodSearchTest.HandlesNoPBC @@ -55342,15 +55378,15 @@ 65: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (2 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchExclusions 65: [ OK ] NeighborhoodSearchTest.GridSearchExclusions (0 ms) -65: [----------] 15 tests from NeighborhoodSearchTest (63 ms total) +65: [----------] 15 tests from NeighborhoodSearchTest (61 ms total) 65: 65: [----------] 13 tests from PositionCalculationTest 65: [ RUN ] PositionCalculationTest.ComputesAtomPositions -65: [ OK ] PositionCalculationTest.ComputesAtomPositions (98 ms) +65: [ OK ] PositionCalculationTest.ComputesAtomPositions (0 ms) 65: [ RUN ] PositionCalculationTest.ComputesAtomPositionsWithRepeatedIndex -65: [ OK ] PositionCalculationTest.ComputesAtomPositionsWithRepeatedIndex (1 ms) +65: [ OK ] PositionCalculationTest.ComputesAtomPositionsWithRepeatedIndex (0 ms) 65: [ RUN ] PositionCalculationTest.ComputesResidueCOGPositions -65: [ OK ] PositionCalculationTest.ComputesResidueCOGPositions (51 ms) +65: [ OK ] PositionCalculationTest.ComputesResidueCOGPositions (0 ms) 65: [ RUN ] PositionCalculationTest.ComputesResidueCOMPositions 65: [ OK ] PositionCalculationTest.ComputesResidueCOMPositions (0 ms) 65: [ RUN ] PositionCalculationTest.ComputesGroupCOGPositions @@ -55368,10 +55404,10 @@ 65: [ RUN ] PositionCalculationTest.HandlesFramesWithLessAtoms2 65: [ OK ] PositionCalculationTest.HandlesFramesWithLessAtoms2 (0 ms) 65: [ RUN ] PositionCalculationTest.HandlesIdenticalStaticCalculations -65: [ OK ] PositionCalculationTest.HandlesIdenticalStaticCalculations (141 ms) +65: [ OK ] PositionCalculationTest.HandlesIdenticalStaticCalculations (0 ms) 65: [ RUN ] PositionCalculationTest.HandlesOverlappingStaticCalculations -65: [ OK ] PositionCalculationTest.HandlesOverlappingStaticCalculations (102 ms) -65: [----------] 13 tests from PositionCalculationTest (399 ms total) +65: [ OK ] PositionCalculationTest.HandlesOverlappingStaticCalculations (0 ms) +65: [----------] 13 tests from PositionCalculationTest (3 ms total) 65: 65: [----------] 33 tests from SelectionCollectionTest 65: [ RUN ] SelectionCollectionTest.HandlesNoSelections @@ -55397,7 +55433,7 @@ 65: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser1 65: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser1 (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser2 -65: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser2 (160 ms) +65: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser2 (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed1 65: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed1 (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed2 @@ -55440,19 +55476,19 @@ 65: [ OK ] SelectionCollectionTest.CanCopyEmptyCollection (0 ms) 65: [ RUN ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately 65: [ OK ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately (0 ms) -65: [----------] 33 tests from SelectionCollectionTest (172 ms total) +65: [----------] 33 tests from SelectionCollectionTest (9 ms total) 65: 65: [----------] 14 tests from SelectionCollectionInteractiveTest 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesBasicInput -65: [ OK ] SelectionCollectionInteractiveTest.HandlesBasicInput (23 ms) +65: [ OK ] SelectionCollectionInteractiveTest.HandlesBasicInput (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesContinuation -65: [ OK ] SelectionCollectionInteractiveTest.HandlesContinuation (1 ms) +65: [ OK ] SelectionCollectionInteractiveTest.HandlesContinuation (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInput -65: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInput (1 ms) +65: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInput (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInput 65: [ OK ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInput (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesStatusWithGroups -65: [ OK ] SelectionCollectionInteractiveTest.HandlesStatusWithGroups (1 ms) +65: [ OK ] SelectionCollectionInteractiveTest.HandlesStatusWithGroups (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesStatusWithExistingSelections 65: [ OK ] SelectionCollectionInteractiveTest.HandlesStatusWithExistingSelections (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputStatus @@ -55466,32 +55502,32 @@ 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesEmptySelections 65: [ OK ] SelectionCollectionInteractiveTest.HandlesEmptySelections (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesMultipleSelectionsOnLine -65: [ OK ] SelectionCollectionInteractiveTest.HandlesMultipleSelectionsOnLine (1 ms) +65: [ OK ] SelectionCollectionInteractiveTest.HandlesMultipleSelectionsOnLine (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput 65: [ OK ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively 65: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively (0 ms) -65: [----------] 14 tests from SelectionCollectionInteractiveTest (35 ms total) +65: [----------] 14 tests from SelectionCollectionInteractiveTest (4 ms total) 65: 65: [----------] 70 tests from SelectionCollectionDataTest 65: [ RUN ] SelectionCollectionDataTest.HandlesAllNone -65: [ OK ] SelectionCollectionDataTest.HandlesAllNone (1 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesAllNone (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesAtomnr -65: [ OK ] SelectionCollectionDataTest.HandlesAtomnr (2 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesAtomnr (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesResnr 65: [ OK ] SelectionCollectionDataTest.HandlesResnr (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesResIndex -65: [ OK ] SelectionCollectionDataTest.HandlesResIndex (1 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesResIndex (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesMolIndex 65: [ OK ] SelectionCollectionDataTest.HandlesMolIndex (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesAtomname -65: [ OK ] SelectionCollectionDataTest.HandlesAtomname (1 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesAtomname (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPdbAtomname -65: [ OK ] SelectionCollectionDataTest.HandlesPdbAtomname (1 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesPdbAtomname (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesAtomtype 65: [ OK ] SelectionCollectionDataTest.HandlesAtomtype (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesChain -65: [ OK ] SelectionCollectionDataTest.HandlesChain (1 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesChain (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesMass 65: [ OK ] SelectionCollectionDataTest.HandlesMass (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesCharge @@ -55501,55 +55537,55 @@ 65: [ RUN ] SelectionCollectionDataTest.HandlesInsertCode 65: [ OK ] SelectionCollectionDataTest.HandlesInsertCode (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesOccupancy -65: [ OK ] SelectionCollectionDataTest.HandlesOccupancy (1 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesOccupancy (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesBeta -65: [ OK ] SelectionCollectionDataTest.HandlesBeta (1 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesBeta (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesResname 65: [ OK ] SelectionCollectionDataTest.HandlesResname (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesCoordinateKeywords -65: [ OK ] SelectionCollectionDataTest.HandlesCoordinateKeywords (1 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesCoordinateKeywords (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesSameResidue 65: [ OK ] SelectionCollectionDataTest.HandlesSameResidue (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesSameResidueName 65: [ OK ] SelectionCollectionDataTest.HandlesSameResidueName (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPositionKeywords -65: [ OK ] SelectionCollectionDataTest.HandlesPositionKeywords (1 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesPositionKeywords (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesDistanceKeyword 65: [ OK ] SelectionCollectionDataTest.HandlesDistanceKeyword (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesMinDistanceKeyword -65: [ OK ] SelectionCollectionDataTest.HandlesMinDistanceKeyword (1 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesMinDistanceKeyword (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesWithinKeyword 65: [ OK ] SelectionCollectionDataTest.HandlesWithinKeyword (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword -65: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (3 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (1 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPermuteModifier -65: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (2 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (1 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPlusModifier -65: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (2 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (1 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesMergeModifier 65: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (1 ms) 65: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndCharges -65: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (1 ms) +65: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (0 ms) 65: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology -65: [ OK ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology (1 ms) +65: [ OK ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets -65: [ OK ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets (1 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesSelectionNames 65: [ OK ] SelectionCollectionDataTest.HandlesSelectionNames (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections -65: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections (1 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed 65: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections -65: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections (1 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed -65: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed (1 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositions 65: [ OK ] SelectionCollectionDataTest.HandlesConstantPositions (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositionsWithModifiers -65: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionsWithModifiers (1 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionsWithModifiers (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesWithinConstantPositions -65: [ OK ] SelectionCollectionDataTest.HandlesWithinConstantPositions (2 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesWithinConstantPositions (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesOverlappingIntegerRanges 65: [ OK ] SelectionCollectionDataTest.HandlesOverlappingIntegerRanges (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesOverlappingRealRanges @@ -55559,11 +55595,11 @@ 65: [ RUN ] SelectionCollectionDataTest.HandlesWildcardMatching 65: [ OK ] SelectionCollectionDataTest.HandlesWildcardMatching (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesRegexMatching -65: [ OK ] SelectionCollectionDataTest.HandlesRegexMatching (1 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesRegexMatching (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesBasicBoolean 65: [ OK ] SelectionCollectionDataTest.HandlesBasicBoolean (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters -65: [ OK ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters (1 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesEmptySelectionWithUnevaluatedExpressions 65: [ OK ] SelectionCollectionDataTest.HandlesEmptySelectionWithUnevaluatedExpressions (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesEmptyReferenceForSame @@ -55571,27 +55607,27 @@ 65: [ RUN ] SelectionCollectionDataTest.HandlesPositionModifiersForKeywords 65: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForKeywords (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPositionModifiersForMethods -65: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForMethods (1 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForMethods (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesKeywordOfPositions -65: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositions (1 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositions (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic 65: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesNumericComparisons -65: [ OK ] SelectionCollectionDataTest.HandlesNumericComparisons (1 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesNumericComparisons (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesArithmeticExpressions -65: [ OK ] SelectionCollectionDataTest.HandlesArithmeticExpressions (1 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesArithmeticExpressions (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesNumericVariables -65: [ OK ] SelectionCollectionDataTest.HandlesNumericVariables (1 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesNumericVariables (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesComplexNumericVariables -65: [ OK ] SelectionCollectionDataTest.HandlesComplexNumericVariables (1 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesComplexNumericVariables (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariables -65: [ OK ] SelectionCollectionDataTest.HandlesPositionVariables (1 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesPositionVariables (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariableInModifier -65: [ OK ] SelectionCollectionDataTest.HandlesPositionVariableInModifier (1 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesPositionVariableInModifier (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositionInVariable -65: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionInVariable (1 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionInVariable (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables -65: [ OK ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables (1 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis 65: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables @@ -55603,7 +55639,7 @@ 65: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithStaticEvaluationGroups 65: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithStaticEvaluationGroups (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups -65: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups (1 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 65: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 (0 ms) 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation @@ -55611,10 +55647,10 @@ 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation 65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (1 ms) 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent -65: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (1 ms) +65: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (0 ms) 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation 65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (1 ms) -65: [----------] 70 tests from SelectionCollectionDataTest (88 ms total) +65: [----------] 70 tests from SelectionCollectionDataTest (40 ms total) 65: 65: [----------] 17 tests from SelectionOptionTest 65: [ RUN ] SelectionOptionTest.ParsesSimpleSelection @@ -55675,9 +55711,9 @@ 65: [----------] 9 tests from SelectionFileOptionTest (2 ms total) 65: 65: [----------] Global test environment tear-down -65: [==========] 201 tests from 11 test suites ran. (778 ms total) +65: [==========] 201 tests from 11 test suites ran. (130 ms total) 65: [ PASSED ] 201 tests. -65/92 Test #65: SelectionUnitTests ........................ Passed 0.79 sec +65/92 Test #65: SelectionUnitTests ........................ Passed 0.15 sec test 66 Start 66: MdrunOutputTests @@ -55688,8 +55724,8 @@ 66: [----------] Global test environment set-up. 66: [----------] 1 test from MdrunTest 66: [ RUN ] MdrunTest.WritesHelp -66: [ OK ] MdrunTest.WritesHelp (165 ms) -66: [----------] 1 test from MdrunTest (165 ms total) +66: [ OK ] MdrunTest.WritesHelp (25 ms) +66: [----------] 1 test from MdrunTest (25 ms total) 66: 66: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput 66: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 @@ -55722,7 +55758,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc2' 66: 1 steps, 0.0 ps. -66: Setting the LD random seed to -134300418 +66: Setting the LD random seed to -1168186178 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -55745,9 +55781,9 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 3.017 1.508 200.0 +66: Time: 0.011 0.005 198.1 66: (ns/day) (hour/ns) -66: Performance: 0.115 209.501 +66: Performance: 31.827 0.754 66: Reading frame 0 time 0.000 66: # Atoms 6 66: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -55762,7 +55798,7 @@ 66: Forces 0 66: Box 2 0.001 66: Checking file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.xtc -66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (1785 ms) +66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (11 ms) 66: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 66: Generating 1-4 interactions: fudge = 0.5 66: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -55793,7 +55829,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc2' 66: 1 steps, 0.0 ps. -66: Setting the LD random seed to -247480577 +66: Setting the LD random seed to 2071381709 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -55816,9 +55852,9 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 3.606 1.803 200.0 +66: Time: 0.008 0.004 197.5 66: (ns/day) (hour/ns) -66: Performance: 0.096 250.445 +66: Performance: 44.386 0.541 66: Reading frame 0 time 0.000 66: # Atoms 6 66: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -55833,7 +55869,7 @@ 66: Forces 0 66: Box 2 0.001 66: Checking file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.xtc -66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (1810 ms) +66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (8 ms) 66: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 66: Generating 1-4 interactions: fudge = 0.5 66: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -55864,7 +55900,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc2' 66: 1 steps, 0.0 ps. -66: Setting the LD random seed to 1073235951 +66: Setting the LD random seed to 1543486699 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -55887,9 +55923,9 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 2.923 1.462 200.0 +66: Time: 0.007 0.003 197.3 66: (ns/day) (hour/ns) -66: Performance: 0.118 203.006 +66: Performance: 49.571 0.484 66: Reading frame 0 time 0.000 66: # Atoms 3 66: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -55904,8 +55940,8 @@ 66: Forces 0 66: Box 2 0.001 66: Checking file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.xtc -66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (1689 ms) -66: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (5286 ms total) +66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (8 ms) +66: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (29 ms total) 66: 66: [----------] 2 tests from Argon12/OutputFiles 66: [ RUN ] Argon12/OutputFiles.FilesArePresent/0 @@ -55959,10 +55995,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 4.243 2.122 200.0 +66: Time: 0.008 0.004 197.7 66: (ns/day) (hour/ns) -66: Performance: 0.692 34.668 -66: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (2285 ms) +66: Performance: 360.227 0.067 +66: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (8 ms) 66: [ RUN ] Argon12/OutputFiles.FilesArePresent/1 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]: @@ -56014,11 +56050,11 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 2.402 1.201 200.0 +66: Time: 0.008 0.004 198.7 66: (ns/day) (hour/ns) -66: Performance: 1.223 19.628 -66: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (1269 ms) -66: [----------] 2 tests from Argon12/OutputFiles (3555 ms total) +66: Performance: 353.691 0.068 +66: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (8 ms) +66: [----------] 2 tests from Argon12/OutputFiles (16 ms total) 66: 66: [----------] 3 tests from MdrunCanWrite/Trajectories 66: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 @@ -56045,7 +56081,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 6 steps, 0.0 ps. -66: Setting the LD random seed to 1071594479 +66: Setting the LD random seed to -21628689 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -56068,10 +56104,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 2.211 1.106 200.0 +66: Time: 0.013 0.007 198.9 66: (ns/day) (hour/ns) -66: Performance: 0.547 43.879 -66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (1276 ms) +66: Performance: 89.523 0.268 +66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (12 ms) 66: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: @@ -56096,7 +56132,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 6 steps, 0.0 ps. -66: Setting the LD random seed to -1343537433 +66: Setting the LD random seed to 468713451 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -56119,10 +56155,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 4.237 2.119 200.0 +66: Time: 0.011 0.006 198.7 66: (ns/day) (hour/ns) -66: Performance: 0.285 84.076 -66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (2571 ms) +66: Performance: 109.629 0.219 +66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (10 ms) 66: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: @@ -56147,7 +56183,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 6 steps, 0.0 ps. -66: Setting the LD random seed to 1048572853 +66: Setting the LD random seed to -855662633 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -56170,11 +56206,11 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 2.478 1.239 200.0 +66: Time: 0.008 0.004 198.1 66: (ns/day) (hour/ns) -66: Performance: 0.488 49.179 -66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (1321 ms) -66: [----------] 3 tests from MdrunCanWrite/Trajectories (5170 ms total) +66: Performance: 158.485 0.151 +66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (9 ms) +66: [----------] 3 tests from MdrunCanWrite/Trajectories (32 ms total) 66: 66: [----------] 3 tests from MdrunCanWrite/NptTrajectories 66: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 @@ -56201,7 +56237,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 2 steps, 0.0 ps. -66: Setting the LD random seed to -172171 +66: Setting the LD random seed to -1478688842 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -56224,10 +56260,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 1.896 0.948 200.0 +66: Time: 0.005 0.003 197.3 66: (ns/day) (hour/ns) -66: Performance: 0.273 87.767 -66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (1171 ms) +66: Performance: 94.511 0.254 +66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (7 ms) 66: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 66: 66: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1_input.mdp]: @@ -56260,7 +56296,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 2 steps, 0.0 ps. -66: Setting the LD random seed to -1090621698 +66: Setting the LD random seed to -482738323 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -56283,10 +56319,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 2.131 1.066 200.0 +66: Time: 0.006 0.003 197.6 66: (ns/day) (hour/ns) -66: Performance: 0.243 98.677 -66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (1076 ms) +66: Performance: 85.820 0.280 +66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (8 ms) 66: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: @@ -56311,7 +56347,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 2 steps, 0.0 ps. -66: Setting the LD random seed to -551895061 +66: Setting the LD random seed to 1073663988 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -56334,16 +56370,16 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 2.183 1.092 199.9 +66: Time: 0.006 0.003 197.5 66: (ns/day) (hour/ns) -66: Performance: 0.237 101.110 -66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (1182 ms) -66: [----------] 3 tests from MdrunCanWrite/NptTrajectories (3430 ms total) +66: Performance: 84.348 0.285 +66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (8 ms) +66: [----------] 3 tests from MdrunCanWrite/NptTrajectories (24 ms total) 66: 66: [----------] Global test environment tear-down -66: [==========] 12 tests from 5 test suites ran. (17775 ms total) +66: [==========] 12 tests from 5 test suites ran. (208 ms total) 66: [ PASSED ] 12 tests. -66/92 Test #66: MdrunOutputTests .......................... Passed 17.79 sec +66/92 Test #66: MdrunOutputTests .......................... Passed 0.22 sec test 67 Start 67: MdrunModulesTests @@ -56381,14 +56417,14 @@ 67: Maximum force = 4.5099883e+03 on atom 3 67: Norm of force = 1.6816849e+03 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -270009473 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 1291844919 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (322 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (5 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -56417,18 +56453,18 @@ 67: Maximum force = 7.3954834e+03 on atom 2 67: Norm of force = 2.7825089e+03 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -9177379 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -545263753 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (9 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (4 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff 67: 67: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (389 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (4 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -56459,14 +56495,14 @@ 67: Maximum force = 6.1322041e+03 on atom 2 67: Norm of force = 1.7702155e+03 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -823428004 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to 430962557 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (6 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (5 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff 67: 67: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. @@ -56499,14 +56535,14 @@ 67: Maximum force = 4.5099883e+03 on atom 3 67: Norm of force = 1.6816849e+03 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 1801834494 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -303698177 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (5 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (4 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -56535,25 +56571,25 @@ 67: Maximum force = 6.7827656e+03 on atom 2 67: Norm of force = 1.9608866e+03 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -19144737 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -571018310 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (6 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (5 ms) 67: [ RUN ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch 67: 67: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -67: Setting the LD random seed to 2147214303 +67: Setting the LD random seed to -1493705731 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -67: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (5 ms) +67: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (4 ms) 67: [ RUN ] DensityFittingTest.CheckpointWorks 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks_input.mdp]: @@ -56581,7 +56617,7 @@ 67: Consider using -pin on (and -pinoffset in case you run multiple jobs). 67: starting mdrun 'Argon' 67: 2 steps, 0.0 ps. -67: Setting the LD random seed to 2013231103 +67: Setting the LD random seed to -677913601 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: @@ -56602,9 +56638,9 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 2.204 1.102 200.0 +67: Time: 0.009 0.004 198.0 67: (ns/day) (hour/ns) -67: Performance: 0.235 102.042 +67: Performance: 57.843 0.415 67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 67: Overriding nsteps with value passed on the command line: 4 steps, 0.004 ps @@ -56624,12 +56660,12 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 3.356 1.678 200.0 +67: Time: 0.007 0.004 197.6 67: (ns/day) (hour/ns) -67: Performance: 0.257 93.227 +67: Performance: 118.265 0.203 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (2955 ms) -67: [----------] 9 tests from DensityFittingTest (3706 ms total) +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (14 ms) +67: [----------] 9 tests from DensityFittingTest (53 ms total) 67: 67: [----------] 4 tests from MimicTest 67: [ RUN ] MimicTest.OneQuantumMol @@ -56670,15 +56706,15 @@ 67: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 24 % of the run time was spent in pair search, +67: NOTE: 18 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.000 184.2 +67: Time: 0.000 0.000 183.6 67: (ns/day) (hour/ns) -67: Performance: 294.385 0.082 +67: Performance: 349.795 0.069 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -688915202 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -9050113 67: 67: Generated 10 of the 10 non-bonded parameter combinations 67: @@ -56689,7 +56725,7 @@ 67: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/4water.gro', all velocities are zero 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MimicTest.OneQuantumMol (118 ms) +67: [ OK ] MimicTest.OneQuantumMol (4 ms) 67: [ RUN ] MimicTest.AllQuantumMol 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -56732,11 +56768,11 @@ 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.000 183.9 +67: Time: 0.000 0.000 183.4 67: (ns/day) (hour/ns) -67: Performance: 298.016 0.081 +67: Performance: 346.120 0.069 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -270549506 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -4341861 67: 67: Generated 10 of the 10 non-bonded parameter combinations 67: @@ -56747,7 +56783,7 @@ 67: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/4water.gro', all velocities are zero 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MimicTest.AllQuantumMol (7 ms) +67: [ OK ] MimicTest.AllQuantumMol (5 ms) 67: [ RUN ] MimicTest.TwoQuantumMol 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -56786,15 +56822,15 @@ 67: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 20 % of the run time was spent in pair search, +67: NOTE: 22 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.000 0.000 182.8 +67: Time: 0.000 0.000 184.2 67: (ns/day) (hour/ns) -67: Performance: 362.026 0.066 +67: Performance: 348.450 0.069 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 905833448 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -202899993 67: 67: Generated 10 of the 10 non-bonded parameter combinations 67: @@ -56805,7 +56841,7 @@ 67: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/4water.gro', all velocities are zero 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MimicTest.TwoQuantumMol (5 ms) +67: [ OK ] MimicTest.TwoQuantumMol (4 ms) 67: [ RUN ] MimicTest.BondCuts 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -56844,15 +56880,15 @@ 67: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 17 % of the run time was spent in pair search, +67: NOTE: 19 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.000 189.9 +67: Time: 0.001 0.000 188.9 67: (ns/day) (hour/ns) -67: Performance: 211.923 0.113 +67: Performance: 244.197 0.098 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -6558035 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1071633333 67: 67: Generated 2211 of the 2211 non-bonded parameter combinations 67: @@ -56871,8 +56907,8 @@ 67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MimicTest.BondCuts (11 ms) -67: [----------] 4 tests from MimicTest (142 ms total) +67: [ OK ] MimicTest.BondCuts (10 ms) +67: [----------] 4 tests from MimicTest (25 ms total) 67: 67: [----------] 2 tests from WithIntegrator/ImdTest 67: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/0 @@ -56911,11 +56947,11 @@ 67: IMD: Pulling from IMD remote is enabled (-imdpull). 67: IMD: Setting port for connection requests to 0. 67: IMD: Setting up incoming socket. -67: IMD: Listening for IMD connection on port 34163. +67: IMD: Listening for IMD connection on port 40727. 67: IMD: -imdwait not set, starting simulation. 67: starting mdrun 'Glycine' 67: 2 steps, 0.0 ps. -67: Setting the LD random seed to -4472865 +67: Setting the LD random seed to -138596866 67: 67: Generated 20503 of the 20503 non-bonded parameter combinations 67: @@ -56938,10 +56974,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 1.928 0.964 200.0 +67: Time: 0.008 0.004 197.0 67: (ns/day) (hour/ns) -67: Performance: 0.538 44.634 -67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (1198 ms) +67: Performance: 125.582 0.191 +67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (61 ms) 67: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/1 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1_input.mdp]: @@ -56975,7 +57011,7 @@ 67: IMD: Pulling from IMD remote is enabled (-imdpull). 67: IMD: Setting port for connection requests to 0. 67: IMD: Setting up incoming socket. -67: IMD: Listening for IMD connection on port 54271. +67: IMD: Listening for IMD connection on port 32789. 67: IMD: -imdwait not set, starting simulation. 67: 67: Steepest Descents: @@ -56991,7 +57027,7 @@ 67: Potential Energy = 1.1977064e+03 67: Maximum force = 1.7794877e+04 on atom 9 67: Norm of force = 7.8732901e+03 -67: Setting the LD random seed to -604307465 +67: Setting the LD random seed to -521732769 67: 67: Generated 20503 of the 20503 non-bonded parameter combinations 67: @@ -57000,13 +57036,13 @@ 67: Excluding 3 bonded neighbours molecule type 'Glycine' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (225 ms) -67: [----------] 2 tests from WithIntegrator/ImdTest (1423 ms total) +67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (54 ms) +67: [----------] 2 tests from WithIntegrator/ImdTest (115 ms total) 67: 67: [----------] Global test environment tear-down -67: [==========] 15 tests from 3 test suites ran. (5375 ms total) +67: [==========] 15 tests from 3 test suites ran. (254 ms total) 67: [ PASSED ] 15 tests. -67/92 Test #67: MdrunModulesTests ......................... Passed 5.39 sec +67/92 Test #67: MdrunModulesTests ......................... Passed 0.27 sec test 68 Start 68: MdrunIOTests @@ -57037,7 +57073,7 @@ 68: 68: 68: There were 3 NOTEs -68: Setting the LD random seed to -402689185 +68: Setting the LD random seed to -679485469 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57084,7 +57120,7 @@ 68: 68: 68: There were 3 NOTEs -68: Setting the LD random seed to 2010636271 +68: Setting the LD random seed to -550513169 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57137,7 +57173,7 @@ 68: 68: 68: There were 3 NOTEs -68: Setting the LD random seed to -1291845922 +68: Setting the LD random seed to 2069028826 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57158,7 +57194,7 @@ 68: This run will generate roughly 0 Mb of data 68: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (2 ms) 68: [ RUN ] GromppTest.DeathTestHandlesNoMaxwarnError -68: Setting the LD random seed to -51392513 +68: Setting the LD random seed to 1509162623 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57177,7 +57213,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (5 ms) +68: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (4 ms) 68: [ RUN ] GromppTest.HandlesMaxwarn 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_HandlesMaxwarn_input.mdp]: @@ -57201,7 +57237,7 @@ 68: There were 2 NOTEs 68: 68: There was 1 WARNING -68: Setting the LD random seed to -76713217 +68: Setting the LD random seed to -46172421 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57251,7 +57287,7 @@ 68: 2 3 2 0.613 nm 0.000 nm 68: 68: There were 3 NOTEs -68: Setting the LD random seed to -171972099 +68: Setting the LD random seed to -134260818 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57296,7 +57332,7 @@ 68: 1 3 5 68: 2 3 2 0.613 nm 0.000 nm 68: 1 3 5 -68: 2 3 2 Setting the LD random seed to 2143280087 +68: 2 3 2 Setting the LD random seed to 1551889263 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57315,7 +57351,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: [ OK ] GromppTest.InvalidTransformationCoord (3 ms) 68: [ RUN ] GromppTest.RejectCRescaleAndAnisotropic -68: Setting the LD random seed to -538691873 +68: Setting the LD random seed to 1610612445 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57325,7 +57361,7 @@ 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc-and-methanol.gro' 68: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (4 ms) -68: [----------] 9 tests from GromppTest (30 ms total) +68: [----------] 9 tests from GromppTest (28 ms total) 68: 68: [----------] 6 tests from MdrunTerminationTest 68: [ RUN ] MdrunTerminationTest.CheckpointRestartAppendsByDefault @@ -57353,7 +57389,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -1376782374 +68: Setting the LD random seed to -42041377 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -57376,9 +57412,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.628 0.814 200.0 +68: Time: 0.008 0.004 197.6 68: (ns/day) (hour/ns) -68: Performance: 0.318 75.379 +68: Performance: 61.820 0.388 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Setting nsteps to 4 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -57416,10 +57452,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.482 0.741 200.0 +68: Time: 0.004 0.002 195.6 68: (ns/day) (hour/ns) -68: Performance: 0.350 68.603 -68: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (1917 ms) +68: Performance: 143.672 0.167 +68: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (13 ms) 68: [ RUN ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -57446,8 +57482,8 @@ 68: starting mdrun 'spc2' 68: 100 steps, 0.1 ps. 68: -68: Step 4: Run time exceeded 0.000 hours, will terminate the run within 200 steps -68: Setting the LD random seed to 939449853 +68: Step 5: Run time exceeded 0.000 hours, will terminate the run within 200 steps +68: Setting the LD random seed to -696001 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -57469,10 +57505,13 @@ 68: 68: Writing final coordinates. 68: +68: NOTE: 26 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) +68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.745 0.873 200.0 +68: Time: 0.010 0.005 197.9 68: (ns/day) (hour/ns) -68: Performance: 10.001 2.400 +68: Performance: 1709.936 0.014 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Setting nsteps to 102 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -57510,10 +57549,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.400 0.700 200.0 +68: Time: 0.005 0.003 195.5 68: (ns/day) (hour/ns) -68: Performance: 0.370 64.841 -68: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (1747 ms) +68: Performance: 101.985 0.235 +68: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (14 ms) 68: [ RUN ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -57539,7 +57578,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -536903750 +68: Setting the LD random seed to -77596673 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -57562,9 +57601,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.965 0.982 200.0 +68: Time: 0.005 0.003 196.4 68: (ns/day) (hour/ns) -68: Performance: 0.264 90.965 +68: Performance: 98.279 0.244 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Setting nsteps to 4 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -57602,9 +57641,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 2.107 1.053 200.0 +68: Time: 0.005 0.003 198.3 68: (ns/day) (hour/ns) -68: Performance: 0.246 97.535 +68: Performance: 93.503 0.257 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Setting nsteps to 6 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -57642,9 +57681,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.958 0.979 200.0 +68: Time: 0.006 0.003 197.9 68: (ns/day) (hour/ns) -68: Performance: 0.265 90.656 +68: Performance: 91.366 0.263 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Setting nsteps to 8 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -57682,9 +57721,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 2.709 1.355 200.0 +68: Time: 0.006 0.003 198.4 68: (ns/day) (hour/ns) -68: Performance: 0.191 125.434 +68: Performance: 88.908 0.270 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 @@ -57700,14 +57739,14 @@ 68: starting mdrun 'spc2' 68: 8 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: -68: NOTE: 25 % of the run time was spent in pair search, +68: NOTE: 26 % of the run time was spent in pair search, 68: you might want to increase nstlist (this has no effect on accuracy) 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.000 0.000 179.2 +68: Time: 0.000 0.000 169.6 68: (ns/day) (hour/ns) -68: Performance: 345.790 0.069 -68: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (4737 ms) +68: Performance: 474.330 0.051 +68: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (27 ms) 68: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -57733,7 +57772,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to 1461370670 +68: Setting the LD random seed to -273007761 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -57756,9 +57795,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 2.057 1.029 200.0 +68: Time: 0.005 0.003 196.2 68: (ns/day) (hour/ns) -68: Performance: 0.252 95.236 +68: Performance: 101.405 0.237 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Setting nsteps to 4 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -57796,10 +57835,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.979 0.990 200.0 +68: Time: 0.005 0.003 195.9 68: (ns/day) (hour/ns) -68: Performance: 0.436 54.986 -68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (2429 ms) +68: Performance: 168.725 0.142 +68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (13 ms) 68: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -57825,7 +57864,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -1082277970 +68: Setting the LD random seed to -213385553 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -57848,9 +57887,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 2.031 1.016 200.0 +68: Time: 0.008 0.004 197.3 68: (ns/day) (hour/ns) -68: Performance: 0.255 94.048 +68: Performance: 68.058 0.353 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Setting nsteps to 4 68: Input file: @@ -57870,7 +57909,7 @@ 68: Run end step 4 68: Run end time 0.004 ps 68: -68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (1088 ms) +68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (9 ms) 68: [ RUN ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -57896,7 +57935,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to 905969049 +68: Setting the LD random seed to -654444931 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -57919,9 +57958,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.123 0.562 200.0 +68: Time: 0.006 0.003 195.0 68: (ns/day) (hour/ns) -68: Performance: 0.461 52.008 +68: Performance: 81.902 0.293 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Setting nsteps to 4 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -57959,11 +57998,11 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.361 0.181 200.0 +68: Time: 0.006 0.003 196.9 68: (ns/day) (hour/ns) -68: Performance: 1.435 16.722 -68: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (1106 ms) -68: [----------] 6 tests from MdrunTerminationTest (13027 ms total) +68: Performance: 84.460 0.284 +68: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (15 ms) +68: [----------] 6 tests from MdrunTerminationTest (94 ms total) 68: 68: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks 68: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 @@ -58027,13 +58066,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.030 0.515 200.0 +68: Time: 0.009 0.004 197.3 68: (ns/day) (hour/ns) -68: Performance: 2.851 8.418 +68: Performance: 328.145 0.073 68: trr version: GMX_trn_file (single precision) 68: 68: -68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (564 ms) +68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (11 ms) 68: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1_input.mdp]: @@ -58095,13 +58134,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.375 0.188 200.0 +68: Time: 0.010 0.005 198.3 68: (ns/day) (hour/ns) -68: Performance: 7.825 3.067 +68: Performance: 290.265 0.083 68: 68: -68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (206 ms) -68: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (771 ms total) +68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (10 ms) +68: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (21 ms total) 68: 68: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -58188,9 +58227,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.047 0.024 199.5 +68: Time: 0.009 0.005 197.4 68: (ns/day) (hour/ns) -68: Performance: 61.943 0.387 +68: Performance: 318.954 0.075 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -58208,9 +58247,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.045 0.022 199.4 +68: Time: 0.007 0.004 196.5 68: (ns/day) (hour/ns) -68: Performance: 34.713 0.691 +68: Performance: 221.885 0.108 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -58228,13 +58267,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.026 0.013 199.0 +68: Time: 0.008 0.004 197.3 68: (ns/day) (hour/ns) -68: Performance: 58.750 0.409 +68: Performance: 186.371 0.129 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (113 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (24 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -58319,9 +58358,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.028 0.014 199.2 +68: Time: 0.009 0.005 197.5 68: (ns/day) (hour/ns) -68: Performance: 105.255 0.228 +68: Performance: 317.900 0.075 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -58339,9 +58378,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.028 0.014 199.2 +68: Time: 0.008 0.004 196.3 68: (ns/day) (hour/ns) -68: Performance: 54.615 0.439 +68: Performance: 199.175 0.120 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -58359,13 +58398,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.025 0.012 199.2 +68: Time: 0.008 0.004 197.3 68: (ns/day) (hour/ns) -68: Performance: 62.716 0.383 +68: Performance: 190.497 0.126 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (66 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (24 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -58450,9 +58489,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.044 0.022 199.5 +68: Time: 0.010 0.005 198.3 68: (ns/day) (hour/ns) -68: Performance: 65.906 0.364 +68: Performance: 286.486 0.084 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -58470,9 +58509,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.031 0.016 199.6 +68: Time: 0.010 0.005 198.3 68: (ns/day) (hour/ns) -68: Performance: 50.048 0.480 +68: Performance: 153.706 0.156 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -58490,13 +58529,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.990 0.995 200.0 +68: Time: 0.010 0.005 197.1 68: (ns/day) (hour/ns) -68: Performance: 0.781 30.714 +68: Performance: 146.275 0.164 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (1173 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (27 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -58581,9 +58620,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.021 0.011 199.2 +68: Time: 0.009 0.005 198.1 68: (ns/day) (hour/ns) -68: Performance: 136.447 0.176 +68: Performance: 323.323 0.074 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -58601,9 +58640,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.030 0.015 199.4 +68: Time: 0.010 0.005 198.3 68: (ns/day) (hour/ns) -68: Performance: 51.599 0.465 +68: Performance: 152.413 0.157 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -58621,13 +58660,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.025 0.012 198.7 +68: Time: 0.008 0.004 197.4 68: (ns/day) (hour/ns) -68: Performance: 62.456 0.384 +68: Performance: 185.186 0.130 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (55 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (26 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -58697,9 +58736,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.024 0.012 199.2 +68: Time: 0.009 0.004 197.6 68: (ns/day) (hour/ns) -68: Performance: 119.526 0.201 +68: Performance: 338.755 0.071 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -58716,9 +58755,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.024 0.012 199.2 +68: Time: 0.009 0.004 196.9 68: (ns/day) (hour/ns) -68: Performance: 63.319 0.379 +68: Performance: 176.698 0.136 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -58735,13 +58774,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.027 0.014 198.9 +68: Time: 0.008 0.004 197.6 68: (ns/day) (hour/ns) -68: Performance: 57.008 0.421 +68: Performance: 191.346 0.125 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (57 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (24 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -58813,9 +58852,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.056 0.028 199.5 +68: Time: 0.009 0.004 197.7 68: (ns/day) (hour/ns) -68: Performance: 52.765 0.455 +68: Performance: 332.143 0.072 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 @@ -58834,9 +58873,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.045 0.023 199.6 +68: Time: 0.008 0.004 196.9 68: (ns/day) (hour/ns) -68: Performance: 34.462 0.696 +68: Performance: 196.617 0.122 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 @@ -58855,13 +58894,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.064 0.032 199.7 +68: Time: 0.009 0.004 197.5 68: (ns/day) (hour/ns) -68: Performance: 24.352 0.986 +68: Performance: 173.308 0.138 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (119 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (24 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -58935,9 +58974,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.032 0.016 199.6 +68: Time: 0.009 0.004 197.8 68: (ns/day) (hour/ns) -68: Performance: 90.313 0.266 +68: Performance: 328.355 0.073 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -58954,9 +58993,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.021 0.010 199.3 +68: Time: 0.009 0.004 198.0 68: (ns/day) (hour/ns) -68: Performance: 75.408 0.318 +68: Performance: 174.907 0.137 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -58973,13 +59012,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.026 0.013 199.4 +68: Time: 0.009 0.005 197.2 68: (ns/day) (hour/ns) -68: Performance: 59.520 0.403 +68: Performance: 166.377 0.144 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (55 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (25 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -59055,9 +59094,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.037 0.018 199.6 +68: Time: 0.009 0.004 197.7 68: (ns/day) (hour/ns) -68: Performance: 79.456 0.302 +68: Performance: 333.889 0.072 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -59076,9 +59115,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.061 0.031 199.7 +68: Time: 0.008 0.004 196.8 68: (ns/day) (hour/ns) -68: Performance: 25.311 0.948 +68: Performance: 183.622 0.131 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -59097,13 +59136,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.032 0.016 199.5 +68: Time: 0.010 0.005 198.0 68: (ns/day) (hour/ns) -68: Performance: 48.812 0.492 +68: Performance: 160.704 0.149 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (82 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (25 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: @@ -59208,9 +59247,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.062 0.031 199.6 +68: Time: 0.009 0.004 197.7 68: (ns/day) (hour/ns) -68: Performance: 47.223 0.508 +68: Performance: 326.961 0.073 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -59228,9 +59267,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.458 0.229 199.9 +68: Time: 0.008 0.004 195.7 68: (ns/day) (hour/ns) -68: Performance: 3.392 7.075 +68: Performance: 191.514 0.125 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -59248,13 +59287,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.281 0.141 199.9 +68: Time: 0.010 0.005 197.9 68: (ns/day) (hour/ns) -68: Performance: 5.532 4.338 +68: Performance: 159.447 0.151 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (417 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (25 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: @@ -59359,9 +59398,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.149 0.074 199.9 +68: Time: 0.010 0.005 196.4 68: (ns/day) (hour/ns) -68: Performance: 19.725 1.217 +68: Performance: 302.094 0.079 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -59379,9 +59418,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.080 0.040 199.8 +68: Time: 0.009 0.004 197.4 68: (ns/day) (hour/ns) -68: Performance: 19.389 1.238 +68: Performance: 174.701 0.137 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -59399,13 +59438,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.033 0.016 199.3 +68: Time: 0.009 0.004 197.7 68: (ns/day) (hour/ns) -68: Performance: 47.202 0.508 +68: Performance: 175.349 0.137 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (167 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (25 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: @@ -59510,9 +59549,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.041 0.021 199.6 +68: Time: 0.009 0.005 198.6 68: (ns/day) (hour/ns) -68: Performance: 71.147 0.337 +68: Performance: 324.789 0.074 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -59530,9 +59569,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.025 0.012 199.3 +68: Time: 0.009 0.005 198.0 68: (ns/day) (hour/ns) -68: Performance: 62.556 0.384 +68: Performance: 166.292 0.144 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -59550,13 +59589,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.030 0.015 199.1 +68: Time: 0.009 0.004 198.3 68: (ns/day) (hour/ns) -68: Performance: 51.525 0.466 +68: Performance: 177.226 0.135 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (75 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (25 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: @@ -59661,9 +59700,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.024 0.012 199.2 +68: Time: 0.009 0.004 198.3 68: (ns/day) (hour/ns) -68: Performance: 123.464 0.194 +68: Performance: 327.674 0.073 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -59681,9 +59720,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.026 0.013 199.4 +68: Time: 0.009 0.005 198.1 68: (ns/day) (hour/ns) -68: Performance: 59.879 0.401 +68: Performance: 164.797 0.146 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -59701,13 +59740,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.021 0.011 198.5 +68: Time: 0.010 0.005 197.5 68: (ns/day) (hour/ns) -68: Performance: 72.301 0.332 +68: Performance: 159.299 0.151 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (52 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (25 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]: @@ -59795,9 +59834,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.022 0.011 198.7 +68: Time: 0.009 0.005 197.7 68: (ns/day) (hour/ns) -68: Performance: 133.549 0.180 +68: Performance: 319.384 0.075 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -59814,9 +59853,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.017 0.009 198.9 +68: Time: 0.008 0.004 196.6 68: (ns/day) (hour/ns) -68: Performance: 89.319 0.269 +68: Performance: 180.502 0.133 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -59833,13 +59872,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.024 0.012 198.9 +68: Time: 0.009 0.005 197.5 68: (ns/day) (hour/ns) -68: Performance: 63.507 0.378 +68: Performance: 163.614 0.147 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (46 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (25 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]: @@ -59929,9 +59968,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 198.5 +68: Time: 0.009 0.005 197.6 68: (ns/day) (hour/ns) -68: Performance: 164.665 0.146 +68: Performance: 312.324 0.077 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 @@ -59950,9 +59989,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.276 0.138 199.9 +68: Time: 0.009 0.004 196.5 68: (ns/day) (hour/ns) -68: Performance: 5.626 4.266 +68: Performance: 174.785 0.137 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 @@ -59971,13 +60010,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.091 0.045 199.8 +68: Time: 0.009 0.004 197.7 68: (ns/day) (hour/ns) -68: Performance: 17.123 1.402 +68: Performance: 173.447 0.138 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (215 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (27 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]: @@ -60069,9 +60108,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.087 0.043 199.7 +68: Time: 0.010 0.005 197.9 68: (ns/day) (hour/ns) -68: Performance: 33.913 0.708 +68: Performance: 292.679 0.082 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -60088,9 +60127,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.088 0.044 199.8 +68: Time: 0.009 0.005 197.8 68: (ns/day) (hour/ns) -68: Performance: 17.620 1.362 +68: Performance: 164.125 0.146 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -60107,13 +60146,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.028 0.014 199.6 +68: Time: 0.009 0.004 197.8 68: (ns/day) (hour/ns) -68: Performance: 54.750 0.438 +68: Performance: 178.682 0.134 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (121 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (26 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]: @@ -60207,9 +60246,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.022 0.011 199.5 +68: Time: 0.010 0.005 197.9 68: (ns/day) (hour/ns) -68: Performance: 131.617 0.182 +68: Performance: 304.002 0.079 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 @@ -60228,9 +60267,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.042 0.021 199.7 +68: Time: 0.018 0.009 198.9 68: (ns/day) (hour/ns) -68: Performance: 36.769 0.653 +68: Performance: 86.019 0.279 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 @@ -60249,13 +60288,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.028 0.014 199.6 +68: Time: 0.009 0.005 198.0 68: (ns/day) (hour/ns) -68: Performance: 56.157 0.427 +68: Performance: 171.333 0.140 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (62 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (30 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: @@ -60406,9 +60445,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.026 0.013 198.0 +68: Time: 0.013 0.006 197.8 68: (ns/day) (hour/ns) -68: Performance: 112.993 0.212 +68: Performance: 231.715 0.104 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -60428,9 +60467,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.023 0.011 199.1 +68: Time: 0.010 0.005 197.5 68: (ns/day) (hour/ns) -68: Performance: 68.440 0.351 +68: Performance: 146.782 0.164 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -60450,13 +60489,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.025 0.013 198.2 +68: Time: 0.009 0.005 197.2 68: (ns/day) (hour/ns) -68: Performance: 60.608 0.396 +68: Performance: 165.072 0.145 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (71 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (43 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: @@ -60607,9 +60646,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.621 0.810 200.0 +68: Time: 0.012 0.006 197.9 68: (ns/day) (hour/ns) -68: Performance: 1.813 13.241 +68: Performance: 235.875 0.102 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -60629,9 +60668,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.187 0.594 200.0 +68: Time: 0.010 0.005 197.0 68: (ns/day) (hour/ns) -68: Performance: 1.310 18.326 +68: Performance: 154.266 0.156 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -60651,13 +60690,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.029 0.014 199.3 +68: Time: 0.010 0.005 197.2 68: (ns/day) (hour/ns) -68: Performance: 54.194 0.443 +68: Performance: 158.279 0.152 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (1589 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (42 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: @@ -60808,9 +60847,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.028 0.014 199.3 +68: Time: 0.016 0.008 197.9 68: (ns/day) (hour/ns) -68: Performance: 105.812 0.227 +68: Performance: 187.155 0.128 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -60830,9 +60869,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.034 0.017 198.5 +68: Time: 0.010 0.005 197.1 68: (ns/day) (hour/ns) -68: Performance: 45.527 0.527 +68: Performance: 157.029 0.153 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -60852,13 +60891,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.024 0.012 198.6 +68: Time: 0.010 0.005 197.4 68: (ns/day) (hour/ns) -68: Performance: 64.291 0.373 +68: Performance: 159.580 0.150 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (74 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (44 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: @@ -61009,9 +61048,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.024 0.012 199.0 +68: Time: 0.014 0.007 197.9 68: (ns/day) (hour/ns) -68: Performance: 119.907 0.200 +68: Performance: 214.752 0.112 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -61031,9 +61070,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.028 0.014 199.0 +68: Time: 0.010 0.005 196.7 68: (ns/day) (hour/ns) -68: Performance: 55.326 0.434 +68: Performance: 153.244 0.157 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -61053,13 +61092,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.021 0.011 198.5 +68: Time: 0.010 0.005 197.3 68: (ns/day) (hour/ns) -68: Performance: 71.913 0.334 +68: Performance: 152.193 0.158 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (817 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (44 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: @@ -61193,9 +61232,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.029 0.014 199.2 +68: Time: 0.013 0.007 198.0 68: (ns/day) (hour/ns) -68: Performance: 101.877 0.236 +68: Performance: 224.087 0.107 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -61214,9 +61253,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.025 0.012 198.7 +68: Time: 0.012 0.006 198.1 68: (ns/day) (hour/ns) -68: Performance: 63.012 0.381 +68: Performance: 123.471 0.194 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -61235,13 +61274,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.025 0.012 198.6 +68: Time: 0.012 0.006 198.3 68: (ns/day) (hour/ns) -68: Performance: 62.585 0.383 +68: Performance: 133.915 0.179 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (97 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (66 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: @@ -61377,9 +61416,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.031 0.015 199.2 +68: Time: 0.010 0.005 198.5 68: (ns/day) (hour/ns) -68: Performance: 95.743 0.251 +68: Performance: 302.301 0.079 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 @@ -61400,9 +61439,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.024 0.012 198.9 +68: Time: 0.009 0.004 198.4 68: (ns/day) (hour/ns) -68: Performance: 65.027 0.369 +68: Performance: 175.528 0.137 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 @@ -61423,13 +61462,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.032 0.016 198.9 +68: Time: 0.008 0.004 198.1 68: (ns/day) (hour/ns) -68: Performance: 47.697 0.503 +68: Performance: 198.629 0.121 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (178 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (117 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: @@ -61567,9 +61606,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.046 0.023 199.2 +68: Time: 0.011 0.005 198.6 68: (ns/day) (hour/ns) -68: Performance: 63.034 0.381 +68: Performance: 275.519 0.087 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -61588,9 +61627,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.025 0.013 198.6 +68: Time: 0.008 0.004 198.2 68: (ns/day) (hour/ns) -68: Performance: 61.691 0.389 +68: Performance: 197.427 0.122 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -61609,13 +61648,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.252 0.126 199.8 +68: Time: 0.009 0.005 198.4 68: (ns/day) (hour/ns) -68: Performance: 6.166 3.892 +68: Performance: 171.477 0.140 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (219 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (51 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: @@ -61755,9 +61794,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.649 0.324 200.0 +68: Time: 0.011 0.005 198.7 68: (ns/day) (hour/ns) -68: Performance: 4.529 5.300 +68: Performance: 267.074 0.090 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 @@ -61778,9 +61817,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.092 0.046 199.7 +68: Time: 0.009 0.004 197.7 68: (ns/day) (hour/ns) -68: Performance: 16.901 1.420 +68: Performance: 176.899 0.136 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 @@ -61801,14 +61840,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.031 0.016 199.3 +68: Time: 0.008 0.004 198.2 68: (ns/day) (hour/ns) -68: Performance: 49.642 0.483 +68: Performance: 191.077 0.126 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (1077 ms) -68: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (7010 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (67 ms) +68: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (892 ms total) 68: 68: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -61927,9 +61966,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.382 0.191 199.9 +68: Time: 0.010 0.005 198.0 68: (ns/day) (hour/ns) -68: Performance: 7.691 3.120 +68: Performance: 296.012 0.081 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -61947,9 +61986,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.182 0.091 199.7 +68: Time: 0.010 0.005 195.9 68: (ns/day) (hour/ns) -68: Performance: 8.517 2.818 +68: Performance: 151.338 0.159 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -61967,13 +62006,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.063 0.032 199.5 +68: Time: 0.010 0.005 198.1 68: (ns/day) (hour/ns) -68: Performance: 24.538 0.978 +68: Performance: 151.867 0.158 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (361 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (37 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -62090,9 +62129,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.033 0.017 199.1 +68: Time: 0.010 0.005 198.0 68: (ns/day) (hour/ns) -68: Performance: 88.221 0.272 +68: Performance: 304.784 0.079 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -62110,9 +62149,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.032 0.016 198.8 +68: Time: 0.010 0.005 196.1 68: (ns/day) (hour/ns) -68: Performance: 47.764 0.502 +68: Performance: 145.544 0.165 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -62130,13 +62169,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.508 0.254 199.9 +68: Time: 0.009 0.004 197.8 68: (ns/day) (hour/ns) -68: Performance: 3.062 7.837 +68: Performance: 177.207 0.135 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (622 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (36 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -62253,9 +62292,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.414 0.207 199.9 +68: Time: 0.012 0.006 199.2 68: (ns/day) (hour/ns) -68: Performance: 7.092 3.384 +68: Performance: 248.601 0.097 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -62273,9 +62312,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.471 0.236 200.0 +68: Time: 0.014 0.007 199.5 68: (ns/day) (hour/ns) -68: Performance: 3.301 7.271 +68: Performance: 107.194 0.224 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -62293,13 +62332,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.042 0.021 199.0 +68: Time: 0.017 0.008 199.0 68: (ns/day) (hour/ns) -68: Performance: 36.628 0.655 +68: Performance: 93.431 0.257 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (495 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (43 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -62416,9 +62455,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.043 0.022 199.6 +68: Time: 0.011 0.006 199.3 68: (ns/day) (hour/ns) -68: Performance: 67.709 0.354 +68: Performance: 254.654 0.094 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -62436,9 +62475,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.071 0.035 199.6 +68: Time: 0.014 0.007 199.5 68: (ns/day) (hour/ns) -68: Performance: 21.997 1.091 +68: Performance: 107.757 0.223 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -62456,13 +62495,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.975 0.488 199.9 +68: Time: 0.011 0.005 198.5 68: (ns/day) (hour/ns) -68: Performance: 1.594 15.059 +68: Performance: 143.767 0.167 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (584 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (40 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -62562,9 +62601,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.071 0.036 199.6 +68: Time: 0.010 0.005 198.2 68: (ns/day) (hour/ns) -68: Performance: 41.312 0.581 +68: Performance: 299.669 0.080 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -62581,9 +62620,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.520 0.760 200.0 +68: Time: 0.010 0.005 196.8 68: (ns/day) (hour/ns) -68: Performance: 1.023 23.468 +68: Performance: 152.257 0.158 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -62600,13 +62639,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.151 0.075 199.8 +68: Time: 0.008 0.004 197.9 68: (ns/day) (hour/ns) -68: Performance: 10.305 2.329 +68: Performance: 187.453 0.128 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (928 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (49 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -62708,9 +62747,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.079 0.039 199.6 +68: Time: 0.011 0.006 198.0 68: (ns/day) (hour/ns) -68: Performance: 37.327 0.643 +68: Performance: 263.927 0.091 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 @@ -62729,9 +62768,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.042 0.021 199.0 +68: Time: 0.010 0.005 195.1 68: (ns/day) (hour/ns) -68: Performance: 37.267 0.644 +68: Performance: 156.202 0.154 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 @@ -62750,13 +62789,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.034 0.017 199.1 +68: Time: 0.010 0.005 197.0 68: (ns/day) (hour/ns) -68: Performance: 45.132 0.532 +68: Performance: 149.342 0.161 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (210 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (135 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -62860,9 +62899,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.135 0.068 199.7 +68: Time: 0.015 0.007 197.9 68: (ns/day) (hour/ns) -68: Performance: 21.717 1.105 +68: Performance: 198.358 0.121 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -62879,9 +62918,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.025 0.013 198.5 +68: Time: 0.013 0.007 196.3 68: (ns/day) (hour/ns) -68: Performance: 61.931 0.388 +68: Performance: 114.744 0.209 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -62898,13 +62937,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.035 0.017 199.1 +68: Time: 0.012 0.006 197.4 68: (ns/day) (hour/ns) -68: Performance: 44.865 0.535 +68: Performance: 127.591 0.188 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (142 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (59 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -63010,9 +63049,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.036 0.018 199.1 +68: Time: 0.013 0.007 197.6 68: (ns/day) (hour/ns) -68: Performance: 80.171 0.299 +68: Performance: 219.098 0.110 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 20, rlist from 0.749 to 0.842 @@ -63031,9 +63070,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.028 0.014 198.6 +68: Time: 0.013 0.007 196.6 68: (ns/day) (hour/ns) -68: Performance: 54.281 0.442 +68: Performance: 115.968 0.207 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 20, rlist from 0.749 to 0.843 @@ -63052,14 +63091,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.029 0.014 198.9 +68: Time: 0.013 0.006 197.6 68: (ns/day) (hour/ns) -68: Performance: 54.029 0.444 +68: Performance: 120.093 0.200 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (93 ms) -68: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (3439 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (65 ms) +68: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (466 ms total) 68: 68: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -63135,9 +63174,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.150 0.075 199.8 +68: Time: 0.009 0.005 197.4 68: (ns/day) (hour/ns) -68: Performance: 19.527 1.229 +68: Performance: 326.199 0.074 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -63154,9 +63193,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.090 0.045 199.7 +68: Time: 0.007 0.004 197.9 68: (ns/day) (hour/ns) -68: Performance: 17.308 1.387 +68: Performance: 218.657 0.110 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -63173,13 +63212,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.045 0.023 199.4 +68: Time: 0.009 0.004 197.2 68: (ns/day) (hour/ns) -68: Performance: 34.280 0.700 +68: Performance: 177.313 0.135 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (180 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (24 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -63255,9 +63294,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.323 0.161 199.9 +68: Time: 0.010 0.005 197.4 68: (ns/day) (hour/ns) -68: Performance: 9.096 2.638 +68: Performance: 303.030 0.079 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -63276,9 +63315,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.035 0.018 199.4 +68: Time: 0.007 0.003 198.0 68: (ns/day) (hour/ns) -68: Performance: 43.757 0.548 +68: Performance: 228.668 0.105 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -63297,13 +63336,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.022 0.011 199.2 +68: Time: 0.008 0.004 195.3 68: (ns/day) (hour/ns) -68: Performance: 69.732 0.344 +68: Performance: 188.308 0.127 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (331 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (23 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -63387,9 +63426,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.023 0.012 199.1 +68: Time: 0.009 0.004 197.3 68: (ns/day) (hour/ns) -68: Performance: 126.084 0.190 +68: Performance: 330.451 0.073 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -63406,9 +63445,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 198.5 +68: Time: 0.008 0.004 196.9 68: (ns/day) (hour/ns) -68: Performance: 85.824 0.280 +68: Performance: 203.716 0.118 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -63425,13 +63464,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.066 0.033 199.7 +68: Time: 0.009 0.005 197.4 68: (ns/day) (hour/ns) -68: Performance: 23.684 1.013 +68: Performance: 162.102 0.148 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (72 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (24 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -63517,9 +63556,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.019 0.010 199.2 +68: Time: 0.008 0.004 197.0 68: (ns/day) (hour/ns) -68: Performance: 154.223 0.156 +68: Performance: 353.407 0.068 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -63538,9 +63577,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.021 0.011 199.3 +68: Time: 0.008 0.004 197.4 68: (ns/day) (hour/ns) -68: Performance: 72.985 0.329 +68: Performance: 192.384 0.125 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -63559,13 +63598,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.028 0.014 199.2 +68: Time: 0.008 0.004 196.9 68: (ns/day) (hour/ns) -68: Performance: 54.603 0.440 +68: Performance: 190.396 0.126 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (54 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (24 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -63639,9 +63678,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.110 0.055 199.8 +68: Time: 0.011 0.006 198.2 68: (ns/day) (hour/ns) -68: Performance: 26.666 0.900 +68: Performance: 262.119 0.092 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -63658,9 +63697,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.178 0.089 199.9 +68: Time: 0.010 0.005 198.1 68: (ns/day) (hour/ns) -68: Performance: 8.749 2.743 +68: Performance: 154.536 0.155 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -63677,13 +63716,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.048 0.024 199.4 +68: Time: 0.010 0.005 196.7 68: (ns/day) (hour/ns) -68: Performance: 32.405 0.741 +68: Performance: 151.212 0.159 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (185 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (28 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -63759,9 +63798,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.023 0.012 198.7 +68: Time: 0.011 0.006 197.8 68: (ns/day) (hour/ns) -68: Performance: 125.932 0.191 +68: Performance: 259.645 0.092 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -63780,9 +63819,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.029 0.015 199.4 +68: Time: 0.011 0.005 197.9 68: (ns/day) (hour/ns) -68: Performance: 53.420 0.449 +68: Performance: 143.016 0.168 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -63801,13 +63840,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.041 0.021 199.0 +68: Time: 0.010 0.005 196.7 68: (ns/day) (hour/ns) -68: Performance: 37.301 0.643 +68: Performance: 151.796 0.158 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (64 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (29 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -63881,9 +63920,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.047 0.023 199.4 +68: Time: 0.012 0.006 197.6 68: (ns/day) (hour/ns) -68: Performance: 62.891 0.382 +68: Performance: 240.217 0.100 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -63900,9 +63939,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.047 0.023 199.6 +68: Time: 0.011 0.006 198.2 68: (ns/day) (hour/ns) -68: Performance: 33.332 0.720 +68: Performance: 140.135 0.171 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -63919,13 +63958,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.043 0.021 199.3 +68: Time: 0.011 0.006 197.0 68: (ns/day) (hour/ns) -68: Performance: 36.215 0.663 +68: Performance: 139.738 0.172 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (85 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (30 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -64001,9 +64040,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.025 0.013 199.3 +68: Time: 0.011 0.005 197.8 68: (ns/day) (hour/ns) -68: Performance: 115.311 0.208 +68: Performance: 267.840 0.090 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -64022,9 +64061,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.036 0.018 199.5 +68: Time: 0.014 0.007 198.3 68: (ns/day) (hour/ns) -68: Performance: 43.552 0.551 +68: Performance: 108.161 0.222 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -64043,14 +64082,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.032 0.016 199.2 +68: Time: 0.011 0.005 196.6 68: (ns/day) (hour/ns) -68: Performance: 47.787 0.502 +68: Performance: 141.429 0.170 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (64 ms) -68: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (1040 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (31 ms) +68: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (216 ms total) 68: 68: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact 68: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -64137,9 +64176,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.024 0.012 199.2 +68: Time: 0.009 0.005 197.5 68: (ns/day) (hour/ns) -68: Performance: 121.441 0.198 +68: Performance: 317.017 0.076 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -64157,9 +64196,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.023 0.012 199.0 +68: Time: 0.009 0.005 196.0 68: (ns/day) (hour/ns) -68: Performance: 66.247 0.362 +68: Performance: 160.783 0.149 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -64177,13 +64216,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.022 0.011 199.1 +68: Time: 0.008 0.004 196.9 68: (ns/day) (hour/ns) -68: Performance: 71.913 0.334 +68: Performance: 188.667 0.127 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (50 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (27 ms) 68: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -64268,9 +64307,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.031 0.015 199.5 +68: Time: 0.012 0.006 198.0 68: (ns/day) (hour/ns) -68: Performance: 94.954 0.253 +68: Performance: 235.578 0.102 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -64288,9 +64327,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.036 0.018 199.6 +68: Time: 0.013 0.007 198.0 68: (ns/day) (hour/ns) -68: Performance: 42.829 0.560 +68: Performance: 118.682 0.202 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -64308,14 +64347,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.036 0.018 198.9 +68: Time: 0.012 0.006 196.4 68: (ns/day) (hour/ns) -68: Performance: 43.428 0.553 +68: Performance: 130.905 0.183 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (67 ms) -68: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (118 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (36 ms) +68: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (64 ms total) 68: 68: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -64391,9 +64430,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.333 0.167 199.9 +68: Time: 0.011 0.005 197.6 68: (ns/day) (hour/ns) -68: Performance: 8.819 2.721 +68: Performance: 268.517 0.089 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -64410,9 +64449,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.113 0.057 199.8 +68: Time: 0.009 0.005 195.7 68: (ns/day) (hour/ns) -68: Performance: 13.739 1.747 +68: Performance: 170.759 0.141 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -64429,13 +64468,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.318 0.159 199.9 +68: Time: 0.010 0.005 197.3 68: (ns/day) (hour/ns) -68: Performance: 4.885 4.913 +68: Performance: 153.829 0.156 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (396 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (27 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -64509,9 +64548,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.028 0.014 199.2 +68: Time: 0.011 0.005 197.7 68: (ns/day) (hour/ns) -68: Performance: 104.591 0.229 +68: Performance: 267.538 0.090 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -64528,9 +64567,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.023 0.011 199.2 +68: Time: 0.008 0.004 195.3 68: (ns/day) (hour/ns) -68: Performance: 67.829 0.354 +68: Performance: 195.921 0.122 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -64547,13 +64586,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.031 0.016 199.5 +68: Time: 0.009 0.005 197.4 68: (ns/day) (hour/ns) -68: Performance: 49.613 0.484 +68: Performance: 172.374 0.139 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (59 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (26 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -64637,9 +64676,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.019 0.010 199.0 +68: Time: 0.009 0.005 197.2 68: (ns/day) (hour/ns) -68: Performance: 151.095 0.159 +68: Performance: 316.171 0.076 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -64656,9 +64695,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.019 0.010 198.9 +68: Time: 0.008 0.004 196.9 68: (ns/day) (hour/ns) -68: Performance: 81.807 0.293 +68: Performance: 180.452 0.133 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -64675,13 +64714,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.023 0.012 198.9 +68: Time: 0.009 0.005 197.2 68: (ns/day) (hour/ns) -68: Performance: 67.178 0.357 +68: Performance: 165.558 0.145 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (48 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (26 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -64765,9 +64804,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.029 0.014 199.2 +68: Time: 0.010 0.005 197.3 68: (ns/day) (hour/ns) -68: Performance: 101.362 0.237 +68: Performance: 295.175 0.081 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -64784,9 +64823,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.022 0.011 198.9 +68: Time: 0.010 0.005 196.1 68: (ns/day) (hour/ns) -68: Performance: 69.940 0.343 +68: Performance: 152.878 0.157 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -64803,13 +64842,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.026 0.013 198.6 +68: Time: 0.009 0.004 197.1 68: (ns/day) (hour/ns) -68: Performance: 58.465 0.410 +68: Performance: 174.299 0.138 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (54 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (27 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -64883,9 +64922,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.036 0.018 199.3 +68: Time: 0.011 0.006 199.2 68: (ns/day) (hour/ns) -68: Performance: 80.485 0.298 +68: Performance: 259.974 0.092 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -64902,9 +64941,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.045 0.023 199.4 +68: Time: 0.009 0.004 199.2 68: (ns/day) (hour/ns) -68: Performance: 34.497 0.696 +68: Performance: 179.766 0.134 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -64921,13 +64960,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.031 0.015 198.5 +68: Time: 0.009 0.004 198.7 68: (ns/day) (hour/ns) -68: Performance: 50.337 0.477 +68: Performance: 177.612 0.135 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (73 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (25 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -65001,9 +65040,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.029 0.014 199.3 +68: Time: 0.009 0.004 199.2 68: (ns/day) (hour/ns) -68: Performance: 101.873 0.236 +68: Performance: 330.221 0.073 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -65020,9 +65059,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.049 0.024 199.6 +68: Time: 0.008 0.004 199.1 68: (ns/day) (hour/ns) -68: Performance: 31.963 0.751 +68: Performance: 194.056 0.124 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -65039,13 +65078,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.050 0.025 199.4 +68: Time: 0.009 0.005 198.8 68: (ns/day) (hour/ns) -68: Performance: 30.817 0.779 +68: Performance: 172.038 0.140 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (82 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (22 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (0 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 @@ -65121,9 +65160,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.030 0.015 199.4 +68: Time: 0.011 0.006 199.4 68: (ns/day) (hour/ns) -68: Performance: 97.013 0.247 +68: Performance: 254.970 0.094 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -65140,9 +65179,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.032 0.016 199.4 +68: Time: 0.009 0.005 199.2 68: (ns/day) (hour/ns) -68: Performance: 48.290 0.497 +68: Performance: 165.743 0.145 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -65159,14 +65198,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.676 0.338 200.0 +68: Time: 0.009 0.005 198.7 68: (ns/day) (hour/ns) -68: Performance: 2.299 10.440 +68: Performance: 170.607 0.141 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (389 ms) -68: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (1103 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (24 ms) +68: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (180 ms total) 68: 68: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact 68: [ RUN ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -65250,9 +65289,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.431 0.215 199.9 +68: Time: 0.011 0.005 199.2 68: (ns/day) (hour/ns) -68: Performance: 6.820 3.519 +68: Performance: 271.034 0.089 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -65269,9 +65308,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.097 0.049 199.8 +68: Time: 0.009 0.005 199.0 68: (ns/day) (hour/ns) -68: Performance: 15.942 1.505 +68: Performance: 172.210 0.139 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -65288,14 +65327,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.038 0.019 198.9 +68: Time: 0.010 0.005 198.6 68: (ns/day) (hour/ns) -68: Performance: 40.742 0.589 +68: Performance: 158.417 0.151 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (308 ms) -68: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (309 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (24 ms) +68: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (24 ms total) 68: 68: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact 68: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -65400,9 +65439,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.203 0.102 199.8 +68: Time: 0.009 0.005 198.2 68: (ns/day) (hour/ns) -68: Performance: 14.444 1.662 +68: Performance: 309.251 0.078 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -65420,9 +65459,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.036 0.018 199.2 +68: Time: 0.010 0.005 198.4 68: (ns/day) (hour/ns) -68: Performance: 42.717 0.562 +68: Performance: 151.577 0.158 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -65440,13 +65479,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.060 0.030 199.5 +68: Time: 0.011 0.005 197.8 68: (ns/day) (hour/ns) -68: Performance: 25.893 0.927 +68: Performance: 142.237 0.169 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (170 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (25 ms) 68: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -65549,9 +65588,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.033 0.016 199.3 +68: Time: 0.012 0.006 199.2 68: (ns/day) (hour/ns) -68: Performance: 89.520 0.268 +68: Performance: 252.266 0.095 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -65569,9 +65608,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.047 0.024 199.5 +68: Time: 0.010 0.005 199.1 68: (ns/day) (hour/ns) -68: Performance: 32.888 0.730 +68: Performance: 149.541 0.160 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -65589,18 +65628,18 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.094 0.047 199.7 +68: Time: 0.010 0.005 198.8 68: (ns/day) (hour/ns) -68: Performance: 16.545 1.451 +68: Performance: 149.090 0.161 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (104 ms) -68: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (275 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (26 ms) +68: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (52 ms total) 68: 68: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact 68: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 -68: Setting the AWH bias MC random seed to 2113915806 +68: Setting the AWH bias MC random seed to 2143013839 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -65631,7 +65670,7 @@ 68: 3 1 0 158.667 deg 0.000 deg 68: 68: There were 3 NOTEs -68: Setting the AWH bias MC random seed to -17438730 +68: Setting the AWH bias MC random seed to -336363529 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -65716,9 +65755,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.086 0.043 199.4 +68: Time: 0.015 0.007 198.3 68: (ns/day) (hour/ns) -68: Performance: 33.938 0.707 +68: Performance: 197.994 0.121 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -65735,9 +65774,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.049 0.025 199.0 +68: Time: 0.014 0.007 197.9 68: (ns/day) (hour/ns) -68: Performance: 31.453 0.763 +68: Performance: 113.215 0.212 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -65754,15 +65793,15 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.069 0.035 198.8 +68: Time: 0.012 0.006 197.9 68: (ns/day) (hour/ns) -68: Performance: 22.491 1.067 +68: Performance: 123.663 0.194 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (149 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (49 ms) 68: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 -68: Setting the AWH bias MC random seed to -1683038257 +68: Setting the AWH bias MC random seed to -1778913613 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -65793,7 +65832,7 @@ 68: 3 1 0 158.667 deg 0.000 deg 68: 68: There were 3 NOTEs -68: Setting the AWH bias MC random seed to -1154497027 +68: Setting the AWH bias MC random seed to -4495361 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -65878,9 +65917,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.081 0.041 199.4 +68: Time: 0.016 0.008 198.5 68: (ns/day) (hour/ns) -68: Performance: 35.957 0.667 +68: Performance: 179.793 0.133 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -65897,9 +65936,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.497 0.249 199.9 +68: Time: 0.013 0.006 196.5 68: (ns/day) (hour/ns) -68: Performance: 3.127 7.676 +68: Performance: 120.989 0.198 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -65916,14 +65955,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.049 0.025 198.7 +68: Time: 0.013 0.007 198.0 68: (ns/day) (hour/ns) -68: Performance: 31.438 0.763 +68: Performance: 115.431 0.208 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (369 ms) -68: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (519 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (49 ms) +68: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (99 ms total) 68: 68: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact 68: [ RUN ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -66021,9 +66060,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.046 0.023 199.6 +68: Time: 0.024 0.012 199.5 68: (ns/day) (hour/ns) -68: Performance: 64.322 0.373 +68: Performance: 122.458 0.196 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -66040,9 +66079,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.036 0.018 199.5 +68: Time: 0.015 0.007 199.4 68: (ns/day) (hour/ns) -68: Performance: 43.256 0.555 +68: Performance: 105.077 0.228 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -66059,14 +66098,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.040 0.020 198.5 +68: Time: 0.013 0.007 198.4 68: (ns/day) (hour/ns) -68: Performance: 38.759 0.619 +68: Performance: 114.398 0.210 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (103 ms) -68: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (103 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (60 ms) +68: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (60 ms total) 68: 68: [----------] 3 tests from Checking/InitialConstraintsTest 68: [ RUN ] Checking/InitialConstraintsTest.Works/0 @@ -66098,7 +66137,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to -294142150 +68: Setting the LD random seed to 2147467071 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -66125,11 +66164,11 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.014 0.007 197.3 +68: Time: 0.005 0.003 195.7 68: (ns/day) (hour/ns) -68: Performance: 23.892 1.005 +68: Performance: 67.749 0.354 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_spc-and-methanol.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (16 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (7 ms) 68: [ RUN ] Checking/InitialConstraintsTest.Works/1 68: Number of degrees of freedom in T-Coupling group rest is 11.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -66159,7 +66198,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to -33955945 +68: Setting the LD random seed to -558023191 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -66186,11 +66225,11 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 198.5 +68: Time: 0.005 0.003 198.0 68: (ns/day) (hour/ns) -68: Performance: 21.767 1.103 +68: Performance: 62.481 0.384 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_spc-and-methanol.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (16 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (7 ms) 68: [ RUN ] Checking/InitialConstraintsTest.Works/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_input.mdp]: @@ -66226,7 +66265,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to -65 +68: Setting the LD random seed to -545719332 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -66253,17 +66292,17 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.031 0.015 198.9 +68: Time: 0.005 0.003 195.8 68: (ns/day) (hour/ns) -68: Performance: 11.240 2.135 +68: Performance: 66.554 0.361 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_spc-and-methanol.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (24 ms) -68: [----------] 3 tests from Checking/InitialConstraintsTest (58 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (7 ms) +68: [----------] 3 tests from Checking/InitialConstraintsTest (21 ms total) 68: 68: [----------] Global test environment tear-down -68: [==========] 76 tests from 13 test suites ran. (28372 ms total) +68: [==========] 76 tests from 13 test suites ran. (2583 ms total) 68: [ PASSED ] 76 tests. -68/92 Test #68: MdrunIOTests .............................. Passed 28.39 sec +68/92 Test #68: MdrunIOTests .............................. Passed 2.60 sec test 69 Start 69: MdrunTestsOneRank @@ -66315,7 +66354,7 @@ 69: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 69: starting mdrun 'Channel_coco in octane membrane' 69: 2 steps, 0.0 ps. -69: Setting the LD random seed to -805519489 +69: Setting the LD random seed to -1503797319 69: 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: @@ -66359,13 +66398,10 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 29 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.278 0.139 199.8 +69: Time: 2.590 1.295 200.0 69: (ns/day) (hour/ns) -69: Performance: 9.332 2.572 +69: Performance: 1.001 23.981 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 69: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps @@ -66391,15 +66427,12 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 22 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.152 0.076 199.8 +69: Time: 1.499 0.750 200.0 69: (ns/day) (hour/ns) -69: Performance: 17.005 1.411 -69: [ OK ] CompelTest.SwapCanRun (599 ms) -69: [----------] 1 test from CompelTest (599 ms total) +69: Performance: 1.729 13.883 +69: [ OK ] CompelTest.SwapCanRun (2378 ms) +69: [----------] 1 test from CompelTest (2378 ms total) 69: 69: [----------] 6 tests from BondedInteractionsTest 69: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -66442,14 +66475,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 20 % of the run time was spent in pair search, +69: NOTE: 21 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 186.6 +69: Time: 0.001 0.000 185.6 69: (ns/day) (hour/ns) -69: Performance: 386.753 0.062 -69: Setting the LD random seed to -85739529 +69: Performance: 260.898 0.092 +69: Setting the LD random seed to -554213481 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -66458,7 +66491,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.NormalBondWorks (7 ms) +69: [ OK ] BondedInteractionsTest.NormalBondWorks (5 ms) 69: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: @@ -66499,14 +66532,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 17 % of the run time was spent in pair search, +69: NOTE: 20 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 186.5 +69: Time: 0.001 0.000 186.2 69: (ns/day) (hour/ns) -69: Performance: 444.648 0.054 -69: Setting the LD random seed to 2013026281 +69: Performance: 238.256 0.101 +69: Setting the LD random seed to -1610650115 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -66515,7 +66548,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.TabulatedBondWorks (6 ms) +69: [ OK ] BondedInteractionsTest.TabulatedBondWorks (7 ms) 69: [ RUN ] BondedInteractionsTest.NormalAngleWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: @@ -66556,14 +66589,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 18 % of the run time was spent in pair search, +69: NOTE: 22 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 185.9 +69: Time: 0.001 0.000 184.9 69: (ns/day) (hour/ns) -69: Performance: 455.834 0.053 -69: Setting the LD random seed to 888200107 +69: Performance: 267.445 0.090 +69: Setting the LD random seed to -205889733 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -66572,7 +66605,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.NormalAngleWorks (4 ms) +69: [ OK ] BondedInteractionsTest.NormalAngleWorks (5 ms) 69: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: @@ -66613,14 +66646,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 17 % of the run time was spent in pair search, +69: NOTE: 21 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 185.7 +69: Time: 0.001 0.000 185.4 69: (ns/day) (hour/ns) -69: Performance: 446.290 0.054 -69: Setting the LD random seed to -14680065 +69: Performance: 254.486 0.094 +69: Setting the LD random seed to -629184033 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -66629,7 +66662,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (7 ms) +69: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (6 ms) 69: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: @@ -66670,14 +66703,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 15 % of the run time was spent in pair search, +69: NOTE: 21 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 185.8 +69: Time: 0.001 0.000 185.6 69: (ns/day) (hour/ns) -69: Performance: 505.422 0.047 -69: Setting the LD random seed to -4752321 +69: Performance: 255.383 0.094 +69: Setting the LD random seed to -1635814401 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -66686,7 +66719,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.NormalDihedralWorks (3 ms) +69: [ OK ] BondedInteractionsTest.NormalDihedralWorks (5 ms) 69: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: @@ -66727,14 +66760,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 15 % of the run time was spent in pair search, +69: NOTE: 21 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 185.8 +69: Time: 0.001 0.000 185.3 69: (ns/day) (hour/ns) -69: Performance: 485.775 0.049 -69: Setting the LD random seed to -25923665 +69: Performance: 282.454 0.085 +69: Setting the LD random seed to -134289417 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -66780,26 +66813,26 @@ 69: starting mdrun 'Argon' 69: 0 steps, 0.0 ps. 69: -69: NOTE: 24 % of the run time was spent in pair search, +69: NOTE: 25 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 166.1 +69: Time: 0.000 0.000 163.8 69: (ns/day) (hour/ns) -69: Performance: 936.403 0.026 +69: Performance: 630.788 0.038 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1968700845 +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1749626901 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: -69: Setting gen_seed to -1116211526 +69: Setting gen_seed to -17842793 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (4 ms) +69: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (6 ms) 69: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -66828,7 +66861,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 20 steps, 0.0 ps. -69: Setting the LD random seed to -472908097 +69: Setting the LD random seed to -306189078 69: 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: @@ -66849,12 +66882,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.051 0.026 199.4 +69: Time: 0.039 0.020 199.1 69: (ns/day) (hour/ns) -69: Performance: 141.299 0.170 +69: Performance: 186.024 0.129 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (313 ms) -69: [----------] 2 tests from BoxDeformationTest (318 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (261 ms) +69: [----------] 2 tests from BoxDeformationTest (268 ms total) 69: 69: [----------] 1 test from PositionRestraintCommTest 69: [ RUN ] PositionRestraintCommTest.PositionRestraintsTwoCOMs @@ -66904,7 +66937,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'Channel_coco in octane membrane' 69: 10 steps, 0.0 ps. -69: Setting the LD random seed to -1090532674 +69: Setting the LD random seed to -1073872897 69: 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: @@ -66943,16 +66976,16 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 12 % of the run time was spent in pair search, +69: NOTE: 13 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.256 0.128 199.9 +69: Time: 0.188 0.094 199.9 69: (ns/day) (hour/ns) -69: Performance: 14.818 1.620 +69: Performance: 20.193 1.189 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (506 ms) -69: [----------] 1 test from PositionRestraintCommTest (506 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (374 ms) +69: [----------] 1 test from PositionRestraintCommTest (374 ms total) 69: 69: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 69: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -66991,7 +67024,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -1116995586 +69: Setting the LD random seed to -1779960193 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -67014,9 +67047,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.041 0.021 199.1 +69: Time: 0.012 0.006 196.3 69: (ns/day) (hour/ns) -69: Performance: 20.918 1.147 +69: Performance: 69.203 0.347 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -67052,7 +67085,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -50726033 +69: Setting the LD random seed to -1116329 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -67075,9 +67108,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.073 0.036 199.6 +69: Time: 0.011 0.006 196.4 69: (ns/day) (hour/ns) -69: Performance: 11.869 2.022 +69: Performance: 75.510 0.318 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) @@ -67085,7 +67118,7 @@ 69: 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (448 ms) +69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (356 ms) 69: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: @@ -67122,7 +67155,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -1080070401 +69: Setting the LD random seed to 2009038709 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -67145,9 +67178,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.021 0.011 198.6 +69: Time: 0.010 0.005 196.7 69: (ns/day) (hour/ns) -69: Performance: 40.038 0.599 +69: Performance: 82.402 0.291 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -67185,7 +67218,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -185600513 +69: Setting the LD random seed to -74448945 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -67208,17 +67241,17 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.022 0.011 198.9 +69: Time: 0.013 0.006 196.7 69: (ns/day) (hour/ns) -69: Performance: 38.311 0.626 +69: Performance: 66.660 0.360 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 69: 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (53 ms) -69: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (501 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (42 ms) +69: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (398 ms total) 69: 69: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 69: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -67250,7 +67283,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -167772436 +69: Setting the LD random seed to -9962009 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -67267,9 +67300,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.031 0.016 198.9 +69: Time: 0.012 0.006 197.0 69: (ns/day) (hour/ns) -69: Performance: 27.560 0.871 +69: Performance: 72.177 0.333 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -67300,7 +67333,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to 1769928118 +69: Setting the LD random seed to -348133380 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -67317,17 +67350,17 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.034 0.017 198.7 +69: Time: 0.012 0.006 195.5 69: (ns/day) (hour/ns) -69: Performance: 25.581 0.938 +69: Performance: 69.248 0.347 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 69: 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (46 ms) -69: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (46 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (26 ms) +69: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (26 ms total) 69: 69: [----------] 12 tests from FreezeWorks/FreezeGroupTest 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -67407,12 +67440,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.020 0.010 199.0 +69: Time: 0.011 0.005 196.1 69: (ns/day) (hour/ns) -69: Performance: 77.993 0.308 +69: Performance: 142.057 0.169 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (20 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (17 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -67489,12 +67522,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.021 0.011 198.0 +69: Time: 0.009 0.004 196.2 69: (ns/day) (hour/ns) -69: Performance: 73.083 0.328 +69: Performance: 175.784 0.137 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (21 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (16 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -67572,12 +67605,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.021 0.011 198.6 +69: Time: 0.010 0.005 196.9 69: (ns/day) (hour/ns) -69: Performance: 72.663 0.330 +69: Performance: 151.226 0.159 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (22 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (17 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -67655,12 +67688,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.025 0.012 199.1 +69: Time: 0.009 0.005 197.0 69: (ns/day) (hour/ns) -69: Performance: 62.353 0.385 +69: Performance: 164.332 0.146 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (22 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (16 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -67737,12 +67770,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.022 0.011 198.0 +69: Time: 0.010 0.005 196.8 69: (ns/day) (hour/ns) -69: Performance: 71.552 0.335 +69: Performance: 157.789 0.152 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (22 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (16 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 69: ./src/programs/mdrun/tests/freezegroups.cpp:209: Skipped 69: Parrinello-Rahman is not implemented in md-vv. @@ -67819,12 +67852,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.021 0.011 199.1 +69: Time: 0.009 0.005 197.2 69: (ns/day) (hour/ns) -69: Performance: 72.511 0.331 +69: Performance: 165.903 0.145 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (25 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (19 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -67897,12 +67930,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.022 0.011 198.9 +69: Time: 0.009 0.005 196.5 69: (ns/day) (hour/ns) -69: Performance: 70.612 0.340 +69: Performance: 162.392 0.148 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (25 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (19 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -67975,12 +68008,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.018 0.009 198.4 +69: Time: 0.009 0.005 196.3 69: (ns/day) (hour/ns) -69: Performance: 83.669 0.287 +69: Performance: 165.248 0.145 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (23 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (19 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -68051,12 +68084,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.018 0.009 198.7 +69: Time: 0.009 0.004 197.0 69: (ns/day) (hour/ns) -69: Performance: 88.120 0.272 +69: Performance: 177.149 0.135 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (39 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (34 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -68127,12 +68160,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.021 0.011 199.2 +69: Time: 0.010 0.005 195.5 69: (ns/day) (hour/ns) -69: Performance: 73.786 0.325 +69: Performance: 146.327 0.164 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (46 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (36 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -68203,13 +68236,13 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.022 0.011 199.2 +69: Time: 0.011 0.006 196.3 69: (ns/day) (hour/ns) -69: Performance: 70.817 0.339 +69: Performance: 140.044 0.171 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (43 ms) -69: [----------] 12 tests from FreezeWorks/FreezeGroupTest (314 ms total) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (36 ms) +69: [----------] 12 tests from FreezeWorks/FreezeGroupTest (251 ms total) 69: 69: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -68256,7 +68289,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to -339774145 +69: Setting gen_seed to -1350828049 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -68265,11 +68298,11 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.019 0.010 198.2 +69: Time: 0.008 0.004 197.2 69: (ns/day) (hour/ns) -69: Performance: 161.141 0.149 +69: Performance: 392.903 0.061 69: -69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (15 ms) +69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (9 ms) 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -68313,7 +68346,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to -19415053 +69: Setting gen_seed to -673359041 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -68322,11 +68355,11 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.067 0.033 199.6 +69: Time: 0.007 0.004 197.1 69: (ns/day) (hour/ns) -69: Performance: 46.645 0.515 +69: Performance: 433.075 0.055 69: -69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (41 ms) +69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (8 ms) 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -68371,7 +68404,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to 863266687 +69: Setting gen_seed to -11747329 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -68380,11 +68413,11 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.120 0.060 199.8 +69: Time: 0.007 0.004 198.1 69: (ns/day) (hour/ns) -69: Performance: 25.848 0.928 +69: Performance: 436.524 0.055 69: -69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (66 ms) +69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (8 ms) 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -68428,7 +68461,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to -270082320 +69: Setting gen_seed to -120864919 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -68437,19 +68470,19 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.020 0.010 199.2 +69: Time: 0.007 0.004 197.1 69: (ns/day) (hour/ns) -69: Performance: 156.637 0.153 +69: Performance: 429.256 0.056 69: -69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (16 ms) -69: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (139 ms total) +69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (8 ms) +69: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (34 ms total) 69: 69: [----------] Global test environment tear-down -69: [==========] 29 tests from 8 test suites ran. (2772 ms total) +69: [==========] 29 tests from 8 test suites ran. (4035 ms total) 69: [ PASSED ] 28 tests. 69: [ SKIPPED ] 1 test, listed below: 69: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -69/92 Test #69: MdrunTestsOneRank ......................... Passed 2.79 sec +69/92 Test #69: MdrunTestsOneRank ......................... Passed 4.05 sec test 70 Start 70: MdrunTestsTwoRanks @@ -68501,7 +68534,7 @@ 70: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 70: starting mdrun 'Channel_coco in octane membrane' 70: 2 steps, 0.0 ps. -70: Setting the LD random seed to -260456459 +70: Setting the LD random seed to -1511858 70: 70: Generated 330891 of the 330891 non-bonded parameter combinations 70: @@ -68548,19 +68581,19 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 15.7%. -70: The balanceable part of the MD step is 20%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 3.2%. +70: Average load imbalance: 1.5%. +70: The balanceable part of the MD step is 19%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 0.3%. 70: 70: -70: NOTE: 6 % of the run time was spent in domain decomposition, -70: 25 % of the run time was spent in pair search, +70: NOTE: 8 % of the run time was spent in domain decomposition, +70: 28 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.367 0.092 399.5 +70: Time: 0.278 0.070 399.3 70: (ns/day) (hour/ns) -70: Performance: 14.118 1.700 +70: Performance: 18.598 1.290 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps @@ -68586,15 +68619,15 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 16 % of the run time was spent in pair search, +70: NOTE: 19 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.238 0.060 399.3 +70: Time: 0.200 0.050 399.4 70: (ns/day) (hour/ns) -70: Performance: 21.769 1.103 -70: [ OK ] CompelTest.SwapCanRun (563 ms) -70: [----------] 1 test from CompelTest (563 ms total) +70: Performance: 25.932 0.926 +70: [ OK ] CompelTest.SwapCanRun (420 ms) +70: [----------] 1 test from CompelTest (420 ms total) 70: 70: [----------] 6 tests from BondedInteractionsTest 70: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -68637,15 +68670,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 24 % of the run time was spent in domain decomposition, -70: 19 % of the run time was spent in pair search, +70: NOTE: 23 % of the run time was spent in domain decomposition, +70: 13 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 382.1 +70: Time: 0.002 0.000 380.1 70: (ns/day) (hour/ns) -70: Performance: 228.925 0.105 -70: Setting the LD random seed to -151258115 +70: Performance: 215.387 0.111 +70: Setting the LD random seed to -1246249893 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -68654,7 +68687,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.NormalBondWorks (6 ms) +70: [ OK ] BondedInteractionsTest.NormalBondWorks (5 ms) 70: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: @@ -68695,15 +68728,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 27 % of the run time was spent in domain decomposition, -70: 15 % of the run time was spent in pair search, +70: NOTE: 24 % of the run time was spent in domain decomposition, +70: 12 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 382.5 +70: Time: 0.001 0.000 377.7 70: (ns/day) (hour/ns) -70: Performance: 243.868 0.098 -70: Setting the LD random seed to -67109891 +70: Performance: 236.623 0.101 +70: Setting the LD random seed to -1009065217 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -68712,7 +68745,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.TabulatedBondWorks (8 ms) +70: [ OK ] BondedInteractionsTest.TabulatedBondWorks (5 ms) 70: [ RUN ] BondedInteractionsTest.NormalAngleWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: @@ -68753,15 +68786,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 26 % of the run time was spent in domain decomposition, -70: 19 % of the run time was spent in pair search, +70: NOTE: 24 % of the run time was spent in domain decomposition, +70: 15 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 382.7 +70: Time: 0.001 0.000 378.1 70: (ns/day) (hour/ns) -70: Performance: 238.100 0.101 -70: Setting the LD random seed to -245633028 +70: Performance: 228.492 0.105 +70: Setting the LD random seed to 1073725351 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -68811,15 +68844,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 24 % of the run time was spent in domain decomposition, -70: 15 % of the run time was spent in pair search, +70: NOTE: 23 % of the run time was spent in domain decomposition, +70: 12 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 382.1 +70: Time: 0.001 0.000 378.7 70: (ns/day) (hour/ns) -70: Performance: 246.271 0.097 -70: Setting the LD random seed to 1433059263 +70: Performance: 218.965 0.110 +70: Setting the LD random seed to -537985025 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -68874,10 +68907,10 @@ 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.000 383.5 +70: Time: 0.002 0.000 380.8 70: (ns/day) (hour/ns) -70: Performance: 204.220 0.118 -70: Setting the LD random seed to -62963989 +70: Performance: 209.352 0.115 +70: Setting the LD random seed to -1351787025 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -68886,7 +68919,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.NormalDihedralWorks (10 ms) +70: [ OK ] BondedInteractionsTest.NormalDihedralWorks (5 ms) 70: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: @@ -68927,15 +68960,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 18 % of the run time was spent in domain decomposition, -70: 15 % of the run time was spent in pair search, +70: NOTE: 23 % of the run time was spent in domain decomposition, +70: 13 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 380.8 +70: Time: 0.002 0.000 379.9 70: (ns/day) (hour/ns) -70: Performance: 287.381 0.084 -70: Setting the LD random seed to 2061283319 +70: Performance: 214.431 0.112 +70: Setting the LD random seed to -19937313 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -68944,8 +68977,8 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (9 ms) -70: [----------] 6 tests from BondedInteractionsTest (46 ms total) +70: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (5 ms) +70: [----------] 6 tests from BondedInteractionsTest (31 ms total) 70: 70: [----------] 2 tests from BoxDeformationTest 70: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -68982,26 +69015,26 @@ 70: 0 steps, 0.0 ps. 70: 70: NOTE: 25 % of the run time was spent in domain decomposition, -70: 22 % of the run time was spent in pair search, +70: 23 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 303.7 +70: Time: 0.001 0.000 333.5 70: (ns/day) (hour/ns) -70: Performance: 479.508 0.050 +70: Performance: 488.558 0.049 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1226110105 +70: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1076888975 70: 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: -70: Setting gen_seed to -34099458 +70: Setting gen_seed to -268460038 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (29 ms) +70: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (5 ms) 70: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -69030,7 +69063,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 20 steps, 0.0 ps. -70: Setting the LD random seed to -436211873 +70: Setting the LD random seed to -596041 70: 70: Generated 330891 of the 330891 non-bonded parameter combinations 70: @@ -69052,19 +69085,24 @@ 70: 70: 70: Dynamic load balancing report: -70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 0.8%. -70: The balanceable part of the MD step is 53%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 0.4%. +70: DLB got disabled because it was unsuitable to use. +70: Average load imbalance: 14.1%. +70: The balanceable part of the MD step is 45%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 6.3%. 70: +70: NOTE: 6.3 % of the available CPU time was lost due to load imbalance +70: in the domain decomposition. +70: You can consider manually changing the decomposition (option -dd); +70: e.g. by using fewer domains along the box dimension in which there is +70: considerable inhomogeneity in the simulated system. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.203 0.051 398.9 +70: Time: 0.074 0.019 398.1 70: (ns/day) (hour/ns) -70: Performance: 71.423 0.336 +70: Performance: 195.586 0.123 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (438 ms) -70: [----------] 2 tests from BoxDeformationTest (467 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (264 ms) +70: [----------] 2 tests from BoxDeformationTest (269 ms total) 70: 70: [----------] 1 test from PositionRestraintCommTest 70: [ RUN ] PositionRestraintCommTest.PositionRestraintsTwoCOMs @@ -69114,7 +69152,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Channel_coco in octane membrane' 70: 10 steps, 0.0 ps. -70: Setting the LD random seed to -16777506 +70: Setting the LD random seed to -1644232771 70: 70: Generated 330891 of the 330891 non-bonded parameter combinations 70: @@ -69153,19 +69191,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 11 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: -70: NOTE: 23 % of the run time was spent communicating energies, +70: NOTE: 16 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.314 0.079 399.4 +70: Time: 0.320 0.080 399.6 70: (ns/day) (hour/ns) -70: Performance: 24.192 0.992 +70: Performance: 23.712 1.012 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (463 ms) -70: [----------] 1 test from PositionRestraintCommTest (463 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (394 ms) +70: [----------] 1 test from PositionRestraintCommTest (394 ms total) 70: 70: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 70: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -69204,7 +69239,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -671844 +70: Setting the LD random seed to -9109602 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -69226,13 +69261,13 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 41 % of the run time was spent communicating energies, +70: NOTE: 33 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.044 0.011 396.0 +70: Time: 0.019 0.005 392.0 70: (ns/day) (hour/ns) -70: Performance: 38.698 0.620 +70: Performance: 89.507 0.268 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -69268,7 +69303,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -137005067 +70: Setting the LD random seed to -881529987 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -69290,13 +69325,13 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 42 % of the run time was spent communicating energies, +70: NOTE: 36 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.042 0.011 392.5 +70: Time: 0.018 0.005 390.9 70: (ns/day) (hour/ns) -70: Performance: 40.161 0.598 +70: Performance: 95.989 0.250 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) @@ -69304,7 +69339,7 @@ 70: 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (388 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (348 ms) 70: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: @@ -69341,7 +69376,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -18359818 +70: Setting the LD random seed to -1076957185 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -69363,13 +69398,13 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 45 % of the run time was spent communicating energies, +70: NOTE: 34 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.068 0.017 396.8 +70: Time: 0.019 0.005 394.3 70: (ns/day) (hour/ns) -70: Performance: 25.113 0.956 +70: Performance: 89.362 0.269 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -69407,7 +69442,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -71368961 +70: Setting the LD random seed to 2128609279 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -69429,21 +69464,21 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 47 % of the run time was spent communicating energies, +70: NOTE: 38 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.093 0.024 397.2 +70: Time: 0.021 0.005 392.3 70: (ns/day) (hour/ns) -70: Performance: 18.375 1.306 +70: Performance: 79.702 0.301 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 70: 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (79 ms) -70: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (467 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (42 ms) +70: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (391 ms total) 70: 70: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 70: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -69475,7 +69510,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -155201985 +70: Setting the LD random seed to -4784166 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -69491,13 +69526,13 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 49 % of the run time was spent communicating energies, +70: NOTE: 46 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.112 0.028 397.7 +70: Time: 0.023 0.006 393.6 70: (ns/day) (hour/ns) -70: Performance: 15.332 1.565 +70: Performance: 72.861 0.329 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -69528,7 +69563,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -347083466 +70: Setting the LD random seed to 2063531645 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -69544,21 +69579,21 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 48 % of the run time was spent communicating energies, +70: NOTE: 46 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.070 0.018 396.5 +70: Time: 0.023 0.006 393.6 70: (ns/day) (hour/ns) -70: Performance: 24.453 0.981 +70: Performance: 74.061 0.324 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 70: 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (72 ms) -70: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (72 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (24 ms) +70: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (24 ms total) 70: 70: [----------] 12 tests from FreezeWorks/FreezeGroupTest 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -69640,27 +69675,21 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 12.5%. -70: The balanceable part of the MD step is 43%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 5.4%. +70: Average load imbalance: 6.5%. +70: The balanceable part of the MD step is 50%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 3.3%. 70: -70: NOTE: 5.4 % of the available CPU time was lost due to load imbalance -70: in the domain decomposition. -70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -70: You can also consider manually changing the decomposition (option -dd); -70: e.g. by using fewer domains along the box dimension in which there is -70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 44 % of the run time was spent communicating energies, +70: NOTE: 38 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.038 0.010 394.0 +70: Time: 0.017 0.004 394.5 70: (ns/day) (hour/ns) -70: Performance: 81.269 0.295 +70: Performance: 185.898 0.129 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (26 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (15 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -69739,27 +69768,27 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 26.9%. -70: The balanceable part of the MD step is 42%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 11.3%. +70: Average load imbalance: 11.9%. +70: The balanceable part of the MD step is 45%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 5.4%. 70: -70: NOTE: 11.3 % of the available CPU time was lost due to load imbalance +70: NOTE: 5.4 % of the available CPU time was lost due to load imbalance 70: in the domain decomposition. 70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 70: You can also consider manually changing the decomposition (option -dd); 70: e.g. by using fewer domains along the box dimension in which there is 70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 44 % of the run time was spent communicating energies, +70: NOTE: 39 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.036 0.009 396.1 +70: Time: 0.018 0.004 395.4 70: (ns/day) (hour/ns) -70: Performance: 85.781 0.280 +70: Performance: 175.406 0.137 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (22 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (14 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -69839,27 +69868,21 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 16.9%. -70: The balanceable part of the MD step is 41%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 6.9%. +70: Average load imbalance: 7.7%. +70: The balanceable part of the MD step is 43%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 3.3%. 70: -70: NOTE: 6.9 % of the available CPU time was lost due to load imbalance -70: in the domain decomposition. -70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -70: You can also consider manually changing the decomposition (option -dd); -70: e.g. by using fewer domains along the box dimension in which there is -70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 41 % of the run time was spent communicating energies, +70: NOTE: 40 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.046 0.012 373.4 +70: Time: 0.015 0.004 392.1 70: (ns/day) (hour/ns) -70: Performance: 63.612 0.377 +70: Performance: 197.876 0.121 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (24 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (14 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -69939,21 +69962,27 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 6.8%. -70: The balanceable part of the MD step is 44%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 3.0%. +70: Average load imbalance: 10.4%. +70: The balanceable part of the MD step is 50%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 5.2%. 70: +70: NOTE: 5.2 % of the available CPU time was lost due to load imbalance +70: in the domain decomposition. +70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +70: You can also consider manually changing the decomposition (option -dd); +70: e.g. by using fewer domains along the box dimension in which there is +70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 45 % of the run time was spent communicating energies, +70: NOTE: 38 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.041 0.010 394.4 +70: Time: 0.018 0.005 392.9 70: (ns/day) (hour/ns) -70: Performance: 75.150 0.319 +70: Performance: 168.854 0.142 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (27 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (15 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -70032,27 +70061,21 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 18.4%. -70: The balanceable part of the MD step is 46%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 8.4%. +70: Average load imbalance: 5.1%. +70: The balanceable part of the MD step is 48%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 2.5%. 70: -70: NOTE: 8.4 % of the available CPU time was lost due to load imbalance -70: in the domain decomposition. -70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -70: You can also consider manually changing the decomposition (option -dd); -70: e.g. by using fewer domains along the box dimension in which there is -70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 42 % of the run time was spent communicating energies, +70: NOTE: 39 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.045 0.012 389.7 +70: Time: 0.015 0.004 392.1 70: (ns/day) (hour/ns) -70: Performance: 67.104 0.358 +70: Performance: 197.391 0.122 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (29 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (14 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 70: ./src/programs/mdrun/tests/freezegroups.cpp:209: Skipped 70: Parrinello-Rahman is not implemented in md-vv. @@ -70128,16 +70151,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 46 % of the run time was spent communicating energies, +70: NOTE: 39 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.040 0.010 395.8 +70: Time: 0.018 0.005 396.4 70: (ns/day) (hour/ns) -70: Performance: 77.025 0.312 +70: Performance: 168.313 0.143 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (33 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (17 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -70209,16 +70232,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 45 % of the run time was spent communicating energies, +70: NOTE: 41 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.045 0.011 396.9 +70: Time: 0.016 0.004 394.9 70: (ns/day) (hour/ns) -70: Performance: 68.038 0.353 +70: Performance: 187.109 0.128 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (30 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (17 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -70290,16 +70313,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 46 % of the run time was spent communicating energies, +70: NOTE: 38 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.053 0.013 397.9 +70: Time: 0.017 0.004 392.9 70: (ns/day) (hour/ns) -70: Performance: 58.349 0.411 +70: Performance: 180.822 0.133 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (36 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (17 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -70369,16 +70392,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 49 % of the run time was spent communicating energies, +70: NOTE: 42 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.118 0.030 399.1 +70: Time: 0.017 0.004 394.1 70: (ns/day) (hour/ns) -70: Performance: 26.356 0.911 +70: Performance: 182.084 0.132 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (70 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (32 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -70448,16 +70471,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 46 % of the run time was spent communicating energies, +70: NOTE: 43 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.040 0.010 396.6 +70: Time: 0.021 0.005 394.3 70: (ns/day) (hour/ns) -70: Performance: 77.422 0.310 +70: Performance: 147.479 0.163 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (47 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (34 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -70527,17 +70550,17 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 45 % of the run time was spent communicating energies, +70: NOTE: 42 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.026 0.007 396.5 +70: Time: 0.017 0.004 393.6 70: (ns/day) (hour/ns) -70: Performance: 116.555 0.206 +70: Performance: 178.228 0.135 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (37 ms) -70: [----------] 12 tests from FreezeWorks/FreezeGroupTest (386 ms total) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (33 ms) +70: [----------] 12 tests from FreezeWorks/FreezeGroupTest (227 ms total) 70: 70: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -70584,7 +70607,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to -1140982344 +70: Setting gen_seed to -738338161 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -70595,20 +70618,20 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 0.1%. -70: The balanceable part of the MD step is 41%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 0.0%. +70: Average load imbalance: 9.5%. +70: The balanceable part of the MD step is 38%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 3.7%. 70: 70: -70: NOTE: 45 % of the run time was spent communicating energies, +70: NOTE: 42 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.031 0.008 396.3 +70: Time: 0.017 0.004 393.6 70: (ns/day) (hour/ns) -70: Performance: 199.990 0.120 +70: Performance: 350.039 0.069 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (13 ms) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (10 ms) 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -70652,7 +70675,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to -270565761 +70: Setting gen_seed to -68298754 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -70663,20 +70686,20 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 2.9%. -70: The balanceable part of the MD step is 47%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 1.4%. +70: Average load imbalance: 3.8%. +70: The balanceable part of the MD step is 42%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 1.6%. 70: 70: -70: NOTE: 46 % of the run time was spent communicating energies, +70: NOTE: 42 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.037 0.009 395.6 +70: Time: 0.017 0.004 393.8 70: (ns/day) (hour/ns) -70: Performance: 165.403 0.145 +70: Performance: 366.295 0.066 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (14 ms) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (9 ms) 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -70721,7 +70744,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to 2111821630 +70: Setting gen_seed to -89430273 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -70733,19 +70756,19 @@ 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. 70: Average load imbalance: 8.7%. -70: The balanceable part of the MD step is 47%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 4.1%. +70: The balanceable part of the MD step is 44%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 3.8%. 70: 70: -70: NOTE: 44 % of the run time was spent communicating energies, +70: NOTE: 42 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.032 0.008 395.1 +70: Time: 0.019 0.005 396.1 70: (ns/day) (hour/ns) -70: Performance: 193.595 0.124 +70: Performance: 332.220 0.072 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (15 ms) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (10 ms) 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -70789,7 +70812,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to -9457669 +70: Setting gen_seed to -545260555 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -70800,28 +70823,28 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 8.6%. -70: The balanceable part of the MD step is 46%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 4.0%. +70: Average load imbalance: 0.4%. +70: The balanceable part of the MD step is 47%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 0.2%. 70: 70: -70: NOTE: 45 % of the run time was spent communicating energies, +70: NOTE: 41 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.038 0.010 395.8 +70: Time: 0.017 0.004 393.8 70: (ns/day) (hour/ns) -70: Performance: 160.046 0.150 +70: Performance: 370.077 0.065 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (18 ms) -70: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (63 ms total) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (9 ms) +70: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (40 ms total) 70: 70: [----------] Global test environment tear-down -70: [==========] 29 tests from 8 test suites ran. (2982 ms total) +70: [==========] 29 tests from 8 test suites ran. (2002 ms total) 70: [ PASSED ] 28 tests. 70: [ SKIPPED ] 1 test, listed below: 70: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -70/92 Test #70: MdrunTestsTwoRanks ........................ Passed 3.00 sec +70/92 Test #70: MdrunTestsTwoRanks ........................ Passed 2.02 sec test 71 Start 71: MdrunSingleRankAlgorithmsTests @@ -70864,7 +70887,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Alanine dipeptide in vacuo' 71: 200 steps, 0.4 ps. -71: Setting the LD random seed to -1074831361 +71: Setting the LD random seed to -40526341 71: 71: Generated 2145 of the 2145 non-bonded parameter combinations 71: @@ -70899,11 +70922,11 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.045 0.023 199.2 +71: Time: 0.023 0.012 198.7 71: (ns/day) (hour/ns) -71: Performance: 1529.175 0.016 -71: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (49 ms) -71: [----------] 1 test from DispersionCorrectionTest (49 ms total) +71: Performance: 2946.004 0.008 +71: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (35 ms) +71: [----------] 1 test from DispersionCorrectionTest (35 ms total) 71: 71: [----------] 1 test from OriresTest 71: [ RUN ] OriresTest.OriresCanRun @@ -70933,7 +70956,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'GUANINE NUCLEOTIDE-BINDING PROTEIN G(T), ALPHA-1' 71: 10 steps, 0.0 ps. -71: Setting the LD random seed to -4302849 +71: Setting the LD random seed to -335679745 71: 71: Generated 2145 of the 2145 non-bonded parameter combinations 71: @@ -70962,11 +70985,11 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.021 0.011 197.8 +71: Time: 0.013 0.007 196.2 71: (ns/day) (hour/ns) -71: Performance: 180.008 0.133 -71: [ OK ] OriresTest.OriresCanRun (314 ms) -71: [----------] 1 test from OriresTest (314 ms total) +71: Performance: 281.765 0.085 +71: [ OK ] OriresTest.OriresCanRun (301 ms) +71: [----------] 1 test from OriresTest (301 ms total) 71: 71: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest 71: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 @@ -70999,7 +71022,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Dipoles' 71: 20 steps, 0.1 ps. -71: Setting the LD random seed to 2076175807 +71: Setting the LD random seed to -1210081543 71: 71: Generated 1 of the 1 non-bonded parameter combinations 71: @@ -71020,13 +71043,13 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.033 0.017 198.7 +71: Time: 0.018 0.009 198.6 71: (ns/day) (hour/ns) -71: Performance: 274.319 0.087 +71: Performance: 505.550 0.047 71: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 trr version: GMX_trn_file (single precision) 71: -71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (640 ms) +71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (600 ms) 71: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/1 71: Test system 'epsilon-surface-constraint' cannot run with 1 ranks. 71: The supported numbers are > 1. @@ -71071,7 +71094,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Dipoles' 71: 20 steps, 0.1 ps. -71: Setting the LD random seed to 520052071 +71: Setting the LD random seed to -32777 71: 71: Generated 1 of the 1 non-bonded parameter combinations 71: @@ -71090,18 +71113,18 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.276 0.138 199.9 +71: Time: 0.015 0.008 197.8 71: (ns/day) (hour/ns) -71: Performance: 32.825 0.731 +71: Performance: 596.631 0.040 71: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 -71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (374 ms) -71: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (1015 ms total) +71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (222 ms) +71: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (823 ms total) 71: 71: [----------] Global test environment tear-down -71: [==========] 5 tests from 3 test suites ran. (1544 ms total) +71: [==========] 5 tests from 3 test suites ran. (1236 ms total) 71: [ PASSED ] 5 tests. -71/92 Test #71: MdrunSingleRankAlgorithmsTests ............ Passed 1.56 sec +71/92 Test #71: MdrunSingleRankAlgorithmsTests ............ Passed 1.25 sec test 72 Start 72: Minimize1RankTests @@ -71173,7 +71196,7 @@ 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (320 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (241 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -71239,7 +71262,7 @@ 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (266 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (231 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -71305,7 +71328,7 @@ 72: turning H bonds into constraints... 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (55 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (59 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -71378,7 +71401,7 @@ 72: turning H bonds into constraints... 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (54 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (55 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -71460,7 +71483,7 @@ 72: Converted 15 Constraints with virtual sites to connections, 7 left 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (9 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (10 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -71549,8 +71572,8 @@ 72: Converted 15 Constraints with virtual sites to connections, 7 left 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (10 ms) -72: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (716 ms total) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (11 ms) +72: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (609 ms total) 72: 72: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -71657,7 +71680,7 @@ 72: Excluding 1 bonded neighbours molecule type 'Argon' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (4 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (5 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -71785,7 +71808,7 @@ 72: Excluding 3 bonded neighbours molecule type 'Glycine' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (55 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (54 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -71852,7 +71875,7 @@ 72: Excluding 3 bonded neighbours molecule type 'Glycine' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (53 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (55 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -71937,13 +71960,13 @@ 72: Excluding 3 bonded neighbours molecule type 'Glycine' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (53 ms) -72: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (178 ms total) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (57 ms) +72: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (184 ms total) 72: 72: [----------] Global test environment tear-down -72: [==========] 12 tests from 2 test suites ran. (987 ms total) +72: [==========] 12 tests from 2 test suites ran. (871 ms total) 72: [ PASSED ] 12 tests. -72/92 Test #72: Minimize1RankTests ........................ Passed 1.00 sec +72/92 Test #72: Minimize1RankTests ........................ Passed 0.89 sec test 73 Start 73: Minimize2RankTests @@ -72015,7 +72038,7 @@ 73: Excluding 2 bonded neighbours molecule type 'SOL' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (458 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (258 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -72081,7 +72104,7 @@ 73: Excluding 2 bonded neighbours molecule type 'SOL' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (250 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (256 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -72147,7 +72170,7 @@ 73: turning H bonds into constraints... 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (57 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (62 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -72220,7 +72243,7 @@ 73: turning H bonds into constraints... 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (59 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (60 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -72302,7 +72325,7 @@ 73: Converted 15 Constraints with virtual sites to connections, 7 left 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (11 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (13 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -72391,8 +72414,8 @@ 73: Converted 15 Constraints with virtual sites to connections, 7 left 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (13 ms) -73: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (851 ms total) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (11 ms) +73: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (662 ms total) 73: 73: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -72445,7 +72468,7 @@ 73: Excluding 1 bonded neighbours molecule type 'Argon' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (6 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (4 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -72598,7 +72621,7 @@ 73: Excluding 3 bonded neighbours molecule type 'Glycine' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (57 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (51 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -72665,7 +72688,7 @@ 73: Excluding 3 bonded neighbours molecule type 'Glycine' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (57 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (51 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -72710,13 +72733,13 @@ 73: Excluding 3 bonded neighbours molecule type 'Glycine' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (51 ms) -73: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (181 ms total) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (47 ms) +73: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (164 ms total) 73: 73: [----------] Global test environment tear-down -73: [==========] 12 tests from 2 test suites ran. (1115 ms total) +73: [==========] 12 tests from 2 test suites ran. (880 ms total) 73: [ PASSED ] 12 tests. -73/92 Test #73: Minimize2RankTests ........................ Passed 1.13 sec +73/92 Test #73: Minimize2RankTests ........................ Passed 0.90 sec test 74 Start 74: MdrunNonIntegratorTests @@ -72737,9 +72760,9 @@ 74: 74: Coulomb LJ comb. SIMD Mcycles Mcycles/it. pairs/cycle 74: total useful -74: Ewald all geom. 4xM 10.582 10.5820 0.1125 0.0595 -74: [ OK ] NonbondedBenchTest.BasicEndToEndTest (16 ms) -74: [----------] 1 test from NonbondedBenchTest (16 ms total) +74: Ewald all geom. 4xM 10.573 10.5729 0.1126 0.0596 +74: [ OK ] NonbondedBenchTest.BasicEndToEndTest (15 ms) +74: [----------] 1 test from NonbondedBenchTest (15 ms total) 74: 74: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 @@ -72793,9 +72816,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.019 0.009 198.6 +74: Time: 0.011 0.006 198.4 74: (ns/day) (hour/ns) -74: Performance: 155.496 0.154 +74: Performance: 256.788 0.093 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -72812,18 +72835,18 @@ 74: trr version: GMX_trn_file (single precision) 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 28 % of the run time was spent in pair search, +74: NOTE: 22 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 193.3 +74: Time: 0.001 0.001 193.1 74: (ns/day) (hour/ns) -74: Performance: 1998.895 0.012 +74: Performance: 2516.582 0.010 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (19 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (13 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]: @@ -72875,9 +72898,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.032 0.016 199.3 +74: Time: 0.008 0.004 198.7 74: (ns/day) (hour/ns) -74: Performance: 91.901 0.261 +74: Performance: 366.789 0.065 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -72893,18 +72916,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 30 % of the run time was spent in pair search, +74: NOTE: 22 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 193.2 +74: Time: 0.001 0.000 192.6 74: (ns/day) (hour/ns) -74: Performance: 2058.334 0.012 +74: Performance: 3995.197 0.006 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (24 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (11 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_input.mdp]: @@ -72950,9 +72973,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.015 0.008 198.6 +74: Time: 0.008 0.004 197.9 74: (ns/day) (hour/ns) -74: Performance: 189.300 0.127 +74: Performance: 382.860 0.063 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.712 to 0.744 @@ -72969,18 +72992,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 27 % of the run time was spent in pair search, +74: NOTE: 22 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 194.5 +74: Time: 0.001 0.000 192.1 74: (ns/day) (hour/ns) -74: Performance: 1912.040 0.013 +74: Performance: 3779.505 0.006 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (16 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (10 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_input.mdp]: @@ -73028,9 +73051,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.017 0.008 199.0 +74: Time: 0.012 0.006 198.7 74: (ns/day) (hour/ns) -74: Performance: 175.731 0.137 +74: Performance: 236.101 0.102 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -73047,18 +73070,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 32 % of the run time was spent in pair search, +74: NOTE: 23 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 194.2 +74: Time: 0.001 0.000 193.1 74: (ns/day) (hour/ns) -74: Performance: 2849.488 0.008 +74: Performance: 4077.163 0.006 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (16 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (12 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]: @@ -73119,9 +73142,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.018 0.009 198.9 +74: Time: 0.009 0.005 197.5 74: (ns/day) (hour/ns) -74: Performance: 162.356 0.148 +74: Performance: 323.272 0.074 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -73137,18 +73160,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 36 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.000 194.2 +74: Time: 0.001 0.001 192.6 74: (ns/day) (hour/ns) -74: Performance: 3019.899 0.008 +74: Performance: 2421.617 0.010 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (262 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (226 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: @@ -73209,9 +73232,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.027 0.014 199.3 +74: Time: 0.011 0.006 198.3 74: (ns/day) (hour/ns) -74: Performance: 106.740 0.225 +74: Performance: 253.324 0.095 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -73227,18 +73250,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 33 % of the run time was spent in pair search, +74: NOTE: 23 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.000 193.1 +74: Time: 0.001 0.001 191.2 74: (ns/day) (hour/ns) -74: Performance: 3223.754 0.007 +74: Performance: 2154.054 0.011 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (263 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (233 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]: @@ -73293,9 +73316,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.015 0.007 198.5 +74: Time: 0.011 0.006 197.8 74: (ns/day) (hour/ns) -74: Performance: 198.441 0.121 +74: Performance: 257.292 0.093 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.735 to 0.831 @@ -73312,18 +73335,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 30 % of the run time was spent in pair search, +74: NOTE: 26 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 193.1 +74: Time: 0.001 0.001 191.2 74: (ns/day) (hour/ns) -74: Performance: 2053.531 0.012 +74: Performance: 1955.123 0.012 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (245 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (249 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]: @@ -73380,9 +73403,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.026 0.013 199.3 +74: Time: 0.011 0.006 197.2 74: (ns/day) (hour/ns) -74: Performance: 110.488 0.217 +74: Performance: 257.421 0.093 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -73399,18 +73422,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 36 % of the run time was spent in pair search, +74: NOTE: 32 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 194.6 +74: Time: 0.002 0.001 192.8 74: (ns/day) (hour/ns) -74: Performance: 2363.097 0.010 +74: Performance: 1807.156 0.013 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (252 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (248 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: @@ -73496,9 +73519,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.017 0.009 198.8 +74: Time: 0.012 0.006 197.0 74: (ns/day) (hour/ns) -74: Performance: 169.205 0.142 +74: Performance: 250.543 0.096 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -73516,13 +73539,13 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 28 % of the run time was spent in pair search, +74: NOTE: 35 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 195.0 +74: Time: 0.002 0.001 190.2 74: (ns/day) (hour/ns) -74: Performance: 1786.715 0.013 +74: Performance: 1372.681 0.017 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -73613,9 +73636,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.033 0.016 199.2 +74: Time: 0.012 0.006 196.6 74: (ns/day) (hour/ns) -74: Performance: 89.622 0.268 +74: Performance: 245.051 0.098 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -73633,18 +73656,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 28 % of the run time was spent in pair search, +74: NOTE: 26 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 195.2 +74: Time: 0.002 0.001 193.7 74: (ns/day) (hour/ns) -74: Performance: 1756.156 0.014 +74: Performance: 1466.459 0.016 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (30 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (23 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]: @@ -73723,9 +73746,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.019 0.010 198.8 +74: Time: 0.011 0.006 196.9 74: (ns/day) (hour/ns) -74: Performance: 153.459 0.156 +74: Performance: 252.318 0.095 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 80, rlist from 0.748 to 0.865 @@ -73744,18 +73767,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 28 % of the run time was spent in pair search, +74: NOTE: 22 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 194.5 +74: Time: 0.002 0.001 192.0 74: (ns/day) (hour/ns) -74: Performance: 1576.406 0.015 +74: Performance: 1431.697 0.017 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (79 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (81 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]: @@ -73836,9 +73859,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.021 0.011 198.6 +74: Time: 0.012 0.006 197.2 74: (ns/day) (hour/ns) -74: Performance: 136.366 0.176 +74: Performance: 239.917 0.100 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 25, rlist from 0.729 to 0.81 @@ -73857,19 +73880,19 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 28 % of the run time was spent in pair search, +74: NOTE: 23 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 194.8 +74: Time: 0.002 0.001 192.0 74: (ns/day) (hour/ns) -74: Performance: 1631.513 0.015 +74: Performance: 1478.070 0.016 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (45 ms) -74: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (1279 ms total) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (44 ms) +74: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (1178 ms total) 74: 74: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 @@ -73939,9 +73962,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.034 0.017 199.3 +74: Time: 0.012 0.006 198.3 74: (ns/day) (hour/ns) -74: Performance: 85.840 0.280 +74: Performance: 243.540 0.099 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -73957,18 +73980,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 24 % of the run time was spent in pair search, +74: NOTE: 19 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.001 185.3 74: (ns/day) (hour/ns) -74: Performance: 1603.069 0.015 +74: Performance: 1372.681 0.017 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (30 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (20 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]: @@ -74036,9 +74059,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.020 0.010 198.8 +74: Time: 0.013 0.006 197.7 74: (ns/day) (hour/ns) -74: Performance: 143.040 0.168 +74: Performance: 228.119 0.105 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -74054,18 +74077,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 25 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 185.3 +74: Time: 0.002 0.001 185.0 74: (ns/day) (hour/ns) -74: Performance: 1628.064 0.015 +74: Performance: 1355.764 0.018 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (23 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (20 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]: @@ -74133,9 +74156,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.018 0.009 198.6 +74: Time: 0.010 0.005 197.2 74: (ns/day) (hour/ns) -74: Performance: 166.552 0.144 +74: Performance: 282.739 0.085 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -74151,18 +74174,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 24 % of the run time was spent in pair search, +74: NOTE: 19 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 187.3 +74: Time: 0.002 0.001 184.1 74: (ns/day) (hour/ns) -74: Performance: 1627.204 0.015 +74: Performance: 1360.856 0.018 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (22 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (19 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]: @@ -74230,9 +74253,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.030 0.015 199.3 +74: Time: 0.015 0.008 198.0 74: (ns/day) (hour/ns) -74: Performance: 96.679 0.248 +74: Performance: 187.668 0.128 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -74248,18 +74271,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 24 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 187.0 +74: Time: 0.002 0.001 186.0 74: (ns/day) (hour/ns) -74: Performance: 1580.855 0.015 +74: Performance: 1184.502 0.020 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (27 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (22 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]: @@ -74327,9 +74350,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.044 0.022 199.5 +74: Time: 0.012 0.006 198.3 74: (ns/day) (hour/ns) -74: Performance: 66.080 0.363 +74: Performance: 247.007 0.097 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -74345,18 +74368,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 25 % of the run time was spent in pair search, +74: NOTE: 19 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 187.6 +74: Time: 0.002 0.001 184.4 74: (ns/day) (hour/ns) -74: Performance: 1625.058 0.015 +74: Performance: 1331.157 0.018 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (34 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (20 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]: @@ -74424,9 +74447,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.019 0.009 198.8 +74: Time: 0.011 0.006 198.2 74: (ns/day) (hour/ns) -74: Performance: 155.629 0.154 +74: Performance: 266.162 0.090 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -74442,18 +74465,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 24 % of the run time was spent in pair search, +74: NOTE: 22 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 186.7 +74: Time: 0.002 0.001 183.9 74: (ns/day) (hour/ns) -74: Performance: 1634.977 0.015 +74: Performance: 1348.051 0.018 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (25 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (19 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]: @@ -74521,9 +74544,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.018 0.009 198.9 +74: Time: 0.011 0.005 197.1 74: (ns/day) (hour/ns) -74: Performance: 158.061 0.152 +74: Performance: 273.294 0.088 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -74539,18 +74562,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 25 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 186.4 +74: Time: 0.002 0.001 185.0 74: (ns/day) (hour/ns) -74: Performance: 1660.985 0.014 +74: Performance: 1250.120 0.019 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (21 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (19 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]: @@ -74618,9 +74641,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.029 0.015 199.3 +74: Time: 0.011 0.005 197.6 74: (ns/day) (hour/ns) -74: Performance: 100.647 0.238 +74: Performance: 270.308 0.089 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -74636,18 +74659,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 25 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 186.2 +74: Time: 0.002 0.001 185.2 74: (ns/day) (hour/ns) -74: Performance: 1658.749 0.014 +74: Performance: 1256.495 0.019 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (26 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (19 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: @@ -74715,9 +74738,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.018 0.009 198.9 +74: Time: 0.011 0.006 197.2 74: (ns/day) (hour/ns) -74: Performance: 160.885 0.149 +74: Performance: 264.415 0.091 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -74733,18 +74756,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 25 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 186.2 +74: Time: 0.002 0.001 185.4 74: (ns/day) (hour/ns) -74: Performance: 1669.085 0.014 +74: Performance: 1393.484 0.017 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (21 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (19 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: @@ -74812,9 +74835,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.019 0.010 198.9 +74: Time: 0.012 0.006 198.3 74: (ns/day) (hour/ns) -74: Performance: 152.607 0.157 +74: Performance: 250.512 0.096 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -74830,18 +74853,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 24 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 186.8 +74: Time: 0.002 0.001 184.5 74: (ns/day) (hour/ns) -74: Performance: 1602.652 0.015 +74: Performance: 1315.242 0.018 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (21 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (20 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: @@ -74909,9 +74932,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.020 0.010 199.0 +74: Time: 0.011 0.005 198.0 74: (ns/day) (hour/ns) -74: Performance: 147.337 0.163 +74: Performance: 276.260 0.087 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -74927,18 +74950,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 25 % of the run time was spent in pair search, +74: NOTE: 19 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 186.7 +74: Time: 0.002 0.001 184.4 74: (ns/day) (hour/ns) -74: Performance: 1678.179 0.014 +74: Performance: 1320.882 0.018 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (22 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (19 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: @@ -75006,9 +75029,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.021 0.011 199.4 +74: Time: 0.012 0.006 199.2 74: (ns/day) (hour/ns) -74: Performance: 138.018 0.174 +74: Performance: 234.377 0.102 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -75024,18 +75047,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 25 % of the run time was spent in pair search, +74: NOTE: 21 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 186.6 +74: Time: 0.002 0.001 184.1 74: (ns/day) (hour/ns) -74: Performance: 1645.018 0.015 +74: Performance: 1360.555 0.018 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (23 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (20 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]: @@ -75103,9 +75126,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.858 0.429 200.0 +74: Time: 0.013 0.006 199.2 74: (ns/day) (hour/ns) -74: Performance: 3.423 7.011 +74: Performance: 227.647 0.105 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -75121,18 +75144,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 23 % of the run time was spent in pair search, +74: NOTE: 19 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 186.3 +74: Time: 0.002 0.001 184.3 74: (ns/day) (hour/ns) -74: Performance: 1520.383 0.016 +74: Performance: 1322.300 0.018 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (441 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (20 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]: @@ -75200,9 +75223,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.026 0.013 199.4 +74: Time: 0.014 0.007 199.2 74: (ns/day) (hour/ns) -74: Performance: 112.724 0.213 +74: Performance: 209.865 0.114 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -75218,18 +75241,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 25 % of the run time was spent in pair search, +74: NOTE: 21 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 186.5 +74: Time: 0.002 0.001 185.1 74: (ns/day) (hour/ns) -74: Performance: 1634.977 0.015 +74: Performance: 1261.641 0.019 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (26 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (20 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]: @@ -75297,9 +75320,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.022 0.011 199.3 +74: Time: 0.012 0.006 199.1 74: (ns/day) (hour/ns) -74: Performance: 131.961 0.182 +74: Performance: 245.198 0.098 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -75315,18 +75338,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 24 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 186.7 +74: Time: 0.002 0.001 184.1 74: (ns/day) (hour/ns) -74: Performance: 1659.196 0.014 +74: Performance: 1338.677 0.018 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (24 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (19 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: @@ -75394,9 +75417,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.022 0.011 199.4 +74: Time: 0.012 0.006 199.1 74: (ns/day) (hour/ns) -74: Performance: 132.046 0.182 +74: Performance: 248.612 0.097 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -75412,18 +75435,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 25 % of the run time was spent in pair search, +74: NOTE: 19 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 186.9 +74: Time: 0.002 0.001 185.5 74: (ns/day) (hour/ns) -74: Performance: 1631.081 0.015 +74: Performance: 1324.574 0.018 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (24 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (19 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: @@ -75491,9 +75514,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.023 0.011 199.4 +74: Time: 0.012 0.006 199.2 74: (ns/day) (hour/ns) -74: Performance: 128.343 0.187 +74: Performance: 242.295 0.099 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -75509,18 +75532,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 24 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 186.6 +74: Time: 0.002 0.001 183.7 74: (ns/day) (hour/ns) -74: Performance: 1675.896 0.014 +74: Performance: 1349.823 0.018 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (24 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (19 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]: @@ -75588,9 +75611,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.024 0.012 199.5 +74: Time: 0.015 0.007 199.3 74: (ns/day) (hour/ns) -74: Performance: 123.829 0.194 +74: Performance: 196.755 0.122 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -75606,18 +75629,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 24 % of the run time was spent in pair search, +74: NOTE: 19 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 186.0 +74: Time: 0.002 0.001 183.8 74: (ns/day) (hour/ns) -74: Performance: 1610.192 0.015 +74: Performance: 1316.366 0.018 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (25 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (21 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]: @@ -75685,9 +75708,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.021 0.010 199.5 +74: Time: 0.012 0.006 199.2 74: (ns/day) (hour/ns) -74: Performance: 142.772 0.168 +74: Performance: 235.659 0.102 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -75703,18 +75726,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 24 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 185.4 +74: Time: 0.001 0.001 185.2 74: (ns/day) (hour/ns) -74: Performance: 1634.110 0.015 +74: Performance: 1829.698 0.013 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (23 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (19 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]: @@ -75782,9 +75805,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.023 0.012 199.4 +74: Time: 0.014 0.007 199.4 74: (ns/day) (hour/ns) -74: Performance: 126.353 0.190 +74: Performance: 210.554 0.114 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -75800,18 +75823,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 24 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 185.1 +74: Time: 0.001 0.001 185.8 74: (ns/day) (hour/ns) -74: Performance: 1555.313 0.015 +74: Performance: 1913.228 0.013 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (24 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (18 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: @@ -75879,9 +75902,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.025 0.012 199.5 +74: Time: 0.012 0.006 199.3 74: (ns/day) (hour/ns) -74: Performance: 119.048 0.202 +74: Performance: 247.026 0.097 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -75897,18 +75920,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 24 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 185.6 +74: Time: 0.001 0.001 184.8 74: (ns/day) (hour/ns) -74: Performance: 1646.337 0.015 +74: Performance: 1923.382 0.012 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (25 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (17 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: @@ -75976,9 +75999,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.022 0.011 199.4 +74: Time: 0.013 0.006 199.4 74: (ns/day) (hour/ns) -74: Performance: 133.185 0.180 +74: Performance: 226.859 0.106 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -75994,18 +76017,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 25 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 185.0 +74: Time: 0.001 0.001 185.7 74: (ns/day) (hour/ns) -74: Performance: 1623.345 0.015 +74: Performance: 1935.468 0.012 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (24 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (18 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]: @@ -76068,9 +76091,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.016 0.008 198.5 +74: Time: 0.010 0.005 198.2 74: (ns/day) (hour/ns) -74: Performance: 183.630 0.131 +74: Performance: 286.659 0.084 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -76087,18 +76110,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 25 % of the run time was spent in pair search, +74: NOTE: 21 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 185.5 +74: Time: 0.002 0.001 185.8 74: (ns/day) (hour/ns) -74: Performance: 1515.521 0.016 +74: Performance: 1768.253 0.014 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (29 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (24 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_input.mdp]: @@ -76161,9 +76184,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.018 0.009 198.8 +74: Time: 0.010 0.005 198.3 74: (ns/day) (hour/ns) -74: Performance: 159.135 0.151 +74: Performance: 288.228 0.083 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -76180,18 +76203,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 24 % of the run time was spent in pair search, +74: NOTE: 19 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 185.7 +74: Time: 0.001 0.001 185.1 74: (ns/day) (hour/ns) -74: Performance: 1562.413 0.015 +74: Performance: 1892.656 0.013 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (30 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (24 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_input.mdp]: @@ -76254,9 +76277,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.020 0.010 198.7 +74: Time: 0.010 0.005 198.2 74: (ns/day) (hour/ns) -74: Performance: 143.721 0.167 +74: Performance: 301.340 0.080 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -76273,18 +76296,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 24 % of the run time was spent in pair search, +74: NOTE: 19 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 185.2 +74: Time: 0.001 0.001 185.1 74: (ns/day) (hour/ns) -74: Performance: 1505.521 0.016 +74: Performance: 1893.237 0.013 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (31 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (24 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]: @@ -76347,9 +76370,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.020 0.010 198.8 +74: Time: 0.010 0.005 198.2 74: (ns/day) (hour/ns) -74: Performance: 149.685 0.160 +74: Performance: 292.567 0.082 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -76366,18 +76389,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 24 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 186.1 +74: Time: 0.001 0.001 185.2 74: (ns/day) (hour/ns) -74: Performance: 1532.867 0.016 +74: Performance: 1879.376 0.013 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (31 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (24 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]: @@ -76440,9 +76463,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.023 0.012 199.1 +74: Time: 0.010 0.005 198.0 74: (ns/day) (hour/ns) -74: Performance: 127.432 0.188 +74: Performance: 284.528 0.084 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -76459,18 +76482,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 24 % of the run time was spent in pair search, +74: NOTE: 21 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 185.8 +74: Time: 0.002 0.001 183.5 74: (ns/day) (hour/ns) -74: Performance: 1574.391 0.015 +74: Performance: 1657.410 0.014 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (32 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (25 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_input.mdp]: @@ -76533,9 +76556,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.022 0.011 199.0 +74: Time: 0.010 0.005 197.7 74: (ns/day) (hour/ns) -74: Performance: 135.216 0.177 +74: Performance: 283.050 0.085 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -76552,18 +76575,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 24 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 185.8 +74: Time: 0.002 0.001 179.1 74: (ns/day) (hour/ns) -74: Performance: 1577.617 0.015 +74: Performance: 1668.633 0.014 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (31 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (26 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_input.mdp]: @@ -76626,9 +76649,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.027 0.013 199.0 +74: Time: 0.011 0.005 197.6 74: (ns/day) (hour/ns) -74: Performance: 109.742 0.219 +74: Performance: 272.870 0.088 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -76645,18 +76668,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 24 % of the run time was spent in pair search, +74: NOTE: 19 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 185.7 +74: Time: 0.002 0.001 179.4 74: (ns/day) (hour/ns) -74: Performance: 1520.008 0.016 +74: Performance: 1634.977 0.015 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (34 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (26 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_input.mdp]: @@ -76719,9 +76742,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.021 0.011 198.9 +74: Time: 0.011 0.005 197.7 74: (ns/day) (hour/ns) -74: Performance: 136.462 0.176 +74: Performance: 274.769 0.087 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -76738,18 +76761,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 25 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 186.6 +74: Time: 0.002 0.001 176.3 74: (ns/day) (hour/ns) -74: Performance: 1550.615 0.015 +74: Performance: 1610.613 0.015 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (31 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (27 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_input.mdp]: @@ -76812,9 +76835,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.019 0.009 198.9 +74: Time: 0.012 0.006 197.7 74: (ns/day) (hour/ns) -74: Performance: 156.452 0.153 +74: Performance: 236.119 0.102 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -76831,13 +76854,13 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 24 % of the run time was spent in pair search, +74: NOTE: 19 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 186.0 +74: Time: 0.002 0.001 175.0 74: (ns/day) (hour/ns) -74: Performance: 1587.782 0.015 +74: Performance: 1504.051 0.016 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -76905,9 +76928,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.020 0.010 199.0 +74: Time: 0.029 0.015 198.9 74: (ns/day) (hour/ns) -74: Performance: 147.488 0.163 +74: Performance: 100.443 0.239 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -76924,18 +76947,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 26 % of the run time was spent in pair search, +74: NOTE: 24 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 186.6 +74: Time: 0.002 0.001 177.7 74: (ns/day) (hour/ns) -74: Performance: 1552.178 0.015 +74: Performance: 1384.714 0.017 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (30 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (38 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_input.mdp]: @@ -76998,9 +77021,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.023 0.011 199.1 +74: Time: 0.013 0.007 197.9 74: (ns/day) (hour/ns) -74: Performance: 128.391 0.187 +74: Performance: 220.857 0.109 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -77017,24 +77040,24 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 24 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 187.4 +74: Time: 0.002 0.001 175.0 74: (ns/day) (hour/ns) -74: Performance: 1629.356 0.015 +74: Performance: 1473.121 0.016 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (31 ms) -74: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (1312 ms total) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (30 ms) +74: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (739 ms total) 74: 74: [----------] Global test environment tear-down -74: [==========] 46 tests from 3 test suites ran. (2699 ms total) +74: [==========] 46 tests from 3 test suites ran. (1986 ms total) 74: [ PASSED ] 46 tests. -74/92 Test #74: MdrunNonIntegratorTests ................... Passed 2.71 sec +74/92 Test #74: MdrunNonIntegratorTests ................... Passed 2.00 sec test 75 Start 75: MdrunTpiTests @@ -77072,7 +77095,7 @@ 75: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 75: 75: This run will generate roughly 0 Mb of data -75: [ OK ] Simple/TpiTest.ReproducesOutput/0 (240 ms) +75: [ OK ] Simple/TpiTest.ReproducesOutput/0 (273 ms) 75: [ RUN ] Simple/TpiTest.ReproducesOutput/1 75: Generating 1-4 interactions: fudge = 0.5 75: Number of degrees of freedom in T-Coupling group System is 1308.00 @@ -77101,7 +77124,7 @@ 75: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 75: 75: This run will generate roughly 0 Mb of data -75: [ OK ] Simple/TpiTest.ReproducesOutput/1 (223 ms) +75: [ OK ] Simple/TpiTest.ReproducesOutput/1 (238 ms) 75: [ RUN ] Simple/TpiTest.ReproducesOutput/2 75: Generating 1-4 interactions: fudge = 0.5 75: Number of degrees of freedom in T-Coupling group System is 1308.00 @@ -77130,13 +77153,13 @@ 75: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 75: 75: This run will generate roughly 0 Mb of data -75: [ OK ] Simple/TpiTest.ReproducesOutput/2 (227 ms) -75: [----------] 3 tests from Simple/TpiTest (691 ms total) +75: [ OK ] Simple/TpiTest.ReproducesOutput/2 (213 ms) +75: [----------] 3 tests from Simple/TpiTest (726 ms total) 75: 75: [----------] Global test environment tear-down -75: [==========] 3 tests from 1 test suite ran. (724 ms total) +75: [==========] 3 tests from 1 test suite ran. (761 ms total) 75: [ PASSED ] 3 tests. -75/92 Test #75: MdrunTpiTests ............................. Passed 0.74 sec +75/92 Test #75: MdrunTpiTests ............................. Passed 0.78 sec test 76 Start 76: MdrunMpiTests @@ -77184,16 +77207,16 @@ 76: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: -76: NOTE: 25 % of the run time was spent in domain decomposition, -76: 14 % of the run time was spent in pair search, +76: NOTE: 22 % of the run time was spent in domain decomposition, +76: 13 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.000 380.4 +76: Time: 0.001 0.000 378.3 76: (ns/day) (hour/ns) -76: Performance: 187.668 0.128 +76: Performance: 224.250 0.107 76: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1610416053 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2070651711 76: 76: Generated 10 of the 10 non-bonded parameter combinations 76: @@ -77204,7 +77227,7 @@ 76: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/4water.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data -76: [ OK ] MimicTest.OneQuantumMol (7 ms) +76: [ OK ] MimicTest.OneQuantumMol (6 ms) 76: [ RUN ] MimicTest.AllQuantumMol 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -77243,16 +77266,16 @@ 76: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: -76: NOTE: 26 % of the run time was spent in domain decomposition, -76: 14 % of the run time was spent in pair search, +76: NOTE: 24 % of the run time was spent in domain decomposition, +76: 11 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.000 379.6 +76: Time: 0.001 0.000 376.9 76: (ns/day) (hour/ns) -76: Performance: 201.159 0.119 +76: Performance: 242.400 0.099 76: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -33596424 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -562104666 76: 76: Generated 10 of the 10 non-bonded parameter combinations 76: @@ -77302,16 +77325,16 @@ 76: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: -76: NOTE: 30 % of the run time was spent in domain decomposition, +76: NOTE: 23 % of the run time was spent in domain decomposition, 76: 13 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.000 378.7 +76: Time: 0.001 0.000 378.1 76: (ns/day) (hour/ns) -76: Performance: 187.863 0.128 +76: Performance: 232.002 0.103 76: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2146959327 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -540049409 76: 76: Generated 10 of the 10 non-bonded parameter combinations 76: @@ -77322,7 +77345,7 @@ 76: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/4water.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data -76: [ OK ] MimicTest.TwoQuantumMol (6 ms) +76: [ OK ] MimicTest.TwoQuantumMol (5 ms) 76: [ RUN ] MimicTest.BondCuts 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -77361,16 +77384,16 @@ 76: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: -76: NOTE: 21 % of the run time was spent in domain decomposition, -76: 16 % of the run time was spent in pair search, +76: NOTE: 19 % of the run time was spent in domain decomposition, +76: 13 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 383.8 +76: Time: 0.002 0.000 381.9 76: (ns/day) (hour/ns) -76: Performance: 157.082 0.153 +76: Performance: 184.939 0.130 76: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1878654931 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1075872009 76: 76: Generated 2211 of the 2211 non-bonded parameter combinations 76: @@ -77390,7 +77413,7 @@ 76: 76: This run will generate roughly 0 Mb of data 76: [ OK ] MimicTest.BondCuts (11 ms) -76: [----------] 4 tests from MimicTest (30 ms total) +76: [----------] 4 tests from MimicTest (28 ms total) 76: 76: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest 76: Generating 1-4 interactions: fudge = 0.5 @@ -77433,7 +77456,7 @@ 76: 76: 76: There was 1 NOTE -76: Setting the LD random seed to -536876385 +76: Setting the LD random seed to 2142238702 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -77444,7 +77467,7 @@ 76: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc2_and_vacuum.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data -76: Setting the LD random seed to -151553125 +76: Setting the LD random seed to 1035822812 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -77463,7 +77486,7 @@ 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data -76: Setting the LD random seed to -17582101 +76: Setting the LD random seed to -38207495 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -77480,7 +77503,7 @@ 76: Estimate for the relative computational load of the PME mesh part: 1.00 76: 76: This run will generate roughly 0 Mb of data -76: Setting the LD random seed to 1039956335 +76: Setting the LD random seed to -268981530 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -77524,20 +77547,21 @@ 76: 76: 76: Dynamic load balancing report: -76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 0.3%. -76: The balanceable part of the MD step is 53%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.2%. +76: DLB was turned on during the run due to measured imbalance. +76: Average load imbalance: 4.5%. +76: The balanceable part of the MD step is 46%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 2.0%. +76: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 76: 76: -76: NOTE: 46 % of the run time was spent communicating energies, +76: NOTE: 42 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.052 0.013 399.1 +76: Time: 0.020 0.005 395.7 76: (ns/day) (hour/ns) -76: Performance: 138.203 0.174 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (15 ms) +76: Performance: 362.336 0.066 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (7 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: @@ -77569,14 +77593,14 @@ 76: 76: Writing final coordinates. 76: -76: NOTE: 40 % of the run time was spent communicating energies, +76: NOTE: 38 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.019 0.005 396.7 +76: Time: 0.012 0.003 392.5 76: (ns/day) (hour/ns) -76: Performance: 383.663 0.063 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (7 ms) +76: Performance: 596.219 0.040 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (5 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: @@ -77610,19 +77634,19 @@ 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 2.0%. +76: Average load imbalance: 3.6%. 76: The balanceable part of the MD step is 10%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.2%. +76: Part of the total run time spent waiting due to load imbalance: 0.4%. 76: 76: -76: NOTE: 23 % of the run time was spent communicating energies, +76: NOTE: 19 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.045 0.011 398.8 +76: Time: 0.027 0.007 396.9 76: (ns/day) (hour/ns) -76: Performance: 159.330 0.151 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (148 ms) +76: Performance: 267.911 0.090 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (143 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -77641,10 +77665,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.037 0.009 397.6 +76: Time: 0.030 0.007 397.0 76: (ns/day) (hour/ns) -76: Performance: 192.667 0.125 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (101 ms) +76: Performance: 242.887 0.099 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (100 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: @@ -77669,14 +77693,14 @@ 76: 76: Writing final coordinates. 76: -76: NOTE: 22 % of the run time was spent communicating energies, +76: NOTE: 19 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.040 0.010 398.2 +76: Time: 0.028 0.007 395.8 76: (ns/day) (hour/ns) -76: Performance: 180.241 0.133 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (24 ms) +76: Performance: 258.089 0.093 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (21 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -77696,20 +77720,20 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.035 0.009 397.4 +76: Time: 0.030 0.008 397.1 76: (ns/day) (hour/ns) -76: Performance: 204.676 0.117 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (20 ms) +76: Performance: 241.209 0.099 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (19 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: 76: Cannot use two separate PME ranks when there are less than four ranks total 76: 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) -76: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (318 ms total) +76: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (298 ms total) 76: 76: [----------] Global test environment tear-down -76: [==========] 16 tests from 2 test suites ran. (439 ms total) +76: [==========] 16 tests from 2 test suites ran. (377 ms total) 76: [ PASSED ] 10 tests. 76: [ SKIPPED ] 6 tests, listed below: 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 @@ -77718,7 +77742,7 @@ 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 -76/92 Test #76: MdrunMpiTests ............................. Passed 0.45 sec +76/92 Test #76: MdrunMpiTests ............................. Passed 0.39 sec test 77 Start 77: MdrunMultiSimTests @@ -77735,12 +77759,12 @@ 77: [----------] 2 tests from InNvt/MultiSimTerminationTest (0 ms total) 77: 77: [----------] Global test environment tear-down -77: [==========] 2 tests from 1 test suite ran. (32 ms total) +77: [==========] 2 tests from 1 test suite ran. (18 ms total) 77: [ PASSED ] 2 tests. 77: 77: YOU HAVE 4 DISABLED TESTS 77: -77/92 Test #77: MdrunMultiSimTests ........................ Passed 0.04 sec +77/92 Test #77: MdrunMultiSimTests ........................ Passed 0.03 sec test 78 Start 78: MdrunMultiSimReplexTests @@ -77755,12 +77779,12 @@ 78: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (0 ms total) 78: 78: [----------] Global test environment tear-down -78: [==========] 1 test from 1 test suite ran. (36 ms total) +78: [==========] 1 test from 1 test suite ran. (23 ms total) 78: [ PASSED ] 1 test. 78: 78: YOU HAVE 4 DISABLED TESTS 78: -78/92 Test #78: MdrunMultiSimReplexTests .................. Passed 0.05 sec +78/92 Test #78: MdrunMultiSimReplexTests .................. Passed 0.03 sec test 79 Start 79: MdrunMultiSimReplexEquivalenceTests @@ -77820,7 +77844,7 @@ 80: 80: 80: There were 3 NOTEs -80: Setting the LD random seed to -20972873 +80: Setting the LD random seed to -562954259 80: 80: Generated 8 of the 10 non-bonded parameter combinations 80: @@ -77845,7 +77869,7 @@ 80: Estimate for the relative computational load of the PME mesh part: 1.00 80: 80: This run will generate roughly 0 Mb of data -80: Setting the LD random seed to -1133676066 +80: Setting the LD random seed to -235755537 80: 80: Generated 8 of the 10 non-bonded parameter combinations 80: @@ -77890,11 +77914,11 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.025 0.013 198.8 +80: Time: 0.023 0.011 198.9 80: (ns/day) (hour/ns) -80: Performance: 143.778 0.167 +80: Performance: 160.227 0.150 80: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_cpu.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (152 ms) +80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (149 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto 80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -77913,9 +77937,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.021 0.011 198.7 +80: Time: 0.020 0.010 198.9 80: (ns/day) (hour/ns) -80: Performance: 171.837 0.140 +80: Performance: 178.391 0.135 80: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_auto.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (15 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu @@ -77958,11 +77982,11 @@ 80: 0 steps, 0.0 ps. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.003 0.002 193.1 +80: Time: 0.003 0.002 193.7 80: (ns/day) (hour/ns) -80: Performance: 57.549 0.417 +80: Performance: 51.903 0.462 80: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_0__pme_cpu.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (515 ms) +80: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (513 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: @@ -78060,11 +78084,11 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.024 0.012 199.4 +80: Time: 0.023 0.011 199.0 80: (ns/day) (hour/ns) -80: Performance: 148.720 0.161 +80: Performance: 160.183 0.150 80: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__tunepme__npme_0__pme_cpu.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (17 ms) +80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (16 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: @@ -78081,10 +78105,10 @@ 80: Non-GPU build of GROMACS. 80: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) -80: [----------] 19 tests from ReproducesEnergies/PmeTest (702 ms total) +80: [----------] 19 tests from ReproducesEnergies/PmeTest (697 ms total) 80: 80: [----------] Global test environment tear-down -80: [==========] 19 tests from 1 test suite ran. (733 ms total) +80: [==========] 19 tests from 1 test suite ran. (725 ms total) 80: [ PASSED ] 4 tests. 80: [ SKIPPED ] 15 tests, listed below: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu @@ -78102,7 +78126,7 @@ 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu -80/92 Test #80: MdrunMpi1RankPmeTests ..................... Passed 0.75 sec +80/92 Test #80: MdrunMpi1RankPmeTests ..................... Passed 0.74 sec test 81 Start 81: MdrunMpi2RankPmeTests @@ -78149,7 +78173,7 @@ 81: 81: 81: There were 3 NOTEs -81: Setting the LD random seed to -17598468 +81: Setting the LD random seed to -336434177 81: 81: Generated 8 of the 10 non-bonded parameter combinations 81: @@ -78174,7 +78198,7 @@ 81: Estimate for the relative computational load of the PME mesh part: 1.00 81: 81: This run will generate roughly 0 Mb of data -81: Setting the LD random seed to -541691973 +81: Setting the LD random seed to -1208221891 81: 81: Generated 8 of the 10 non-bonded parameter combinations 81: @@ -78221,20 +78245,20 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 8.2%. -81: The balanceable part of the MD step is 13%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 1.0%. +81: Average load imbalance: 13.1%. +81: The balanceable part of the MD step is 12%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 1.6%. 81: 81: -81: NOTE: 30 % of the run time was spent communicating energies, +81: NOTE: 20 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.052 0.013 398.1 +81: Time: 0.043 0.011 397.1 81: (ns/day) (hour/ns) -81: Performance: 139.833 0.172 +81: Performance: 166.088 0.145 81: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_cpu.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (151 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (149 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -78254,22 +78278,21 @@ 81: 81: 81: Dynamic load balancing report: -81: DLB was turned on during the run due to measured imbalance. -81: Average load imbalance: 17.4%. +81: DLB was off during the run due to low measured imbalance. +81: Average load imbalance: 8.8%. 81: The balanceable part of the MD step is 12%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 2.0%. -81: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +81: Part of the total run time spent waiting due to load imbalance: 1.1%. 81: 81: -81: NOTE: 20 % of the run time was spent communicating energies, +81: NOTE: 19 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.045 0.011 397.5 +81: Time: 0.031 0.008 395.9 81: (ns/day) (hour/ns) -81: Performance: 160.923 0.149 +81: Performance: 234.877 0.102 81: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_auto.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (19 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (15 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -78313,11 +78336,11 @@ 81: 0 steps, 0.0 ps. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.004 0.001 372.0 +81: Time: 0.007 0.002 376.4 81: (ns/day) (hour/ns) -81: Performance: 78.609 0.305 +81: Performance: 44.438 0.540 81: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_0__pme_cpu.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (495 ms) +81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (508 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -78354,11 +78377,11 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.070 0.018 397.6 +81: Time: 0.049 0.012 396.4 81: (ns/day) (hour/ns) -81: Performance: 102.682 0.234 +81: Performance: 145.357 0.165 81: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_1__pme_cpu.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu (110 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu (107 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -78377,9 +78400,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.048 0.012 397.9 +81: Time: 0.044 0.011 396.0 81: (ns/day) (hour/ns) -81: Performance: 149.008 0.161 +81: Performance: 161.495 0.149 81: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_1__pme_auto.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto (17 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_cpu @@ -78422,11 +78445,11 @@ 81: 0 steps, 0.0 ps. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.006 0.002 380.4 +81: Time: 0.010 0.003 370.7 81: (ns/day) (hour/ns) -81: Performance: 51.633 0.465 +81: Performance: 32.500 0.738 81: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_1__pme_cpu.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu (385 ms) +81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu (416 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -78463,20 +78486,20 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 15.3%. -81: The balanceable part of the MD step is 12%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 1.8%. +81: Average load imbalance: 10.3%. +81: The balanceable part of the MD step is 10%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 1.1%. 81: 81: -81: NOTE: 47 % of the run time was spent communicating energies, +81: NOTE: 16 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.514 0.129 399.7 +81: Time: 0.053 0.013 397.2 81: (ns/day) (hour/ns) -81: Performance: 14.113 1.701 +81: Performance: 135.229 0.177 81: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__tunepme__npme_0__pme_cpu.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (136 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (23 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -78495,10 +78518,10 @@ 81: Non-GPU build of GROMACS. 81: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) -81: [----------] 19 tests from ReproducesEnergies/PmeTest (1317 ms total) +81: [----------] 19 tests from ReproducesEnergies/PmeTest (1240 ms total) 81: 81: [----------] Global test environment tear-down -81: [==========] 19 tests from 1 test suite ran. (1366 ms total) +81: [==========] 19 tests from 1 test suite ran. (1314 ms total) 81: [ PASSED ] 7 tests. 81: [ SKIPPED ] 12 tests, listed below: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu @@ -78513,7 +78536,7 @@ 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu -81/92 Test #81: MdrunMpi2RankPmeTests ..................... Passed 1.38 sec +81/92 Test #81: MdrunMpi2RankPmeTests ..................... Passed 1.33 sec test 82 Start 82: MdrunCoordinationBasicTests1Rank @@ -78571,9 +78594,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.018 0.018 99.6 +82: Time: 0.007 0.007 98.9 82: (ns/day) (hour/ns) -82: Performance: 83.115 0.289 +82: Performance: 209.880 0.114 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -78621,9 +78644,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.005 0.006 99.2 +82: Time: 0.004 0.004 98.3 82: (ns/day) (hour/ns) -82: Performance: 265.577 0.090 +82: Performance: 350.611 0.068 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -78686,9 +78709,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.005 0.006 99.0 +82: Time: 0.004 0.004 98.0 82: (ns/day) (hour/ns) -82: Performance: 267.004 0.090 +82: Performance: 391.870 0.061 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -78747,9 +78770,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.009 0.009 99.4 +82: Time: 0.005 0.005 98.3 82: (ns/day) (hour/ns) -82: Performance: 161.942 0.148 +82: Performance: 275.740 0.087 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: @@ -78808,9 +78831,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.010 0.010 99.5 +82: Time: 0.006 0.006 98.9 82: (ns/day) (hour/ns) -82: Performance: 145.064 0.165 +82: Performance: 258.187 0.093 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: @@ -78869,18 +78892,18 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.007 0.007 99.4 +82: Time: 0.005 0.005 98.5 82: (ns/day) (hour/ns) -82: Performance: 209.366 0.115 +82: Performance: 288.067 0.083 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -82: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (84 ms) -82: [----------] 1 test from BasicPropagators/PeriodicActionsTest (84 ms total) +82: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (69 ms) +82: [----------] 1 test from BasicPropagators/PeriodicActionsTest (69 ms total) 82: 82: [----------] Global test environment tear-down -82: [==========] 1 test from 1 test suite ran. (131 ms total) +82: [==========] 1 test from 1 test suite ran. (107 ms total) 82: [ PASSED ] 1 test. -82/92 Test #82: MdrunCoordinationBasicTests1Rank .......... Passed 0.14 sec +82/92 Test #82: MdrunCoordinationBasicTests1Rank .......... Passed 0.12 sec test 83 Start 83: MdrunCoordinationBasicTests2Ranks @@ -78943,18 +78966,18 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 1.6%. -83: The balanceable part of the MD step is 49%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.8%. +83: Average load imbalance: 3.3%. +83: The balanceable part of the MD step is 48%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 1.6%. 83: 83: -83: NOTE: 48 % of the run time was spent communicating energies, +83: NOTE: 44 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.031 0.016 199.1 +83: Time: 0.014 0.007 197.6 83: (ns/day) (hour/ns) -83: Performance: 93.485 0.257 +83: Performance: 205.305 0.117 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -79007,18 +79030,18 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 0.5%. -83: The balanceable part of the MD step is 49%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.2%. +83: Average load imbalance: 2.9%. +83: The balanceable part of the MD step is 45%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 1.3%. 83: 83: -83: NOTE: 45 % of the run time was spent communicating energies, +83: NOTE: 43 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.012 0.006 198.1 +83: Time: 0.009 0.005 195.9 83: (ns/day) (hour/ns) -83: Performance: 244.361 0.098 +83: Performance: 324.174 0.074 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -79086,18 +79109,18 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 3.7%. -83: The balanceable part of the MD step is 42%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 1.5%. +83: Average load imbalance: 3.1%. +83: The balanceable part of the MD step is 45%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 1.4%. 83: 83: -83: NOTE: 49 % of the run time was spent communicating energies, +83: NOTE: 43 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.071 0.036 199.6 +83: Time: 0.008 0.004 195.5 83: (ns/day) (hour/ns) -83: Performance: 41.274 0.581 +83: Performance: 371.826 0.065 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -79161,18 +79184,18 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 1.9%. -83: The balanceable part of the MD step is 37%, load imbalance is computed from this. +83: Average load imbalance: 1.5%. +83: The balanceable part of the MD step is 43%, load imbalance is computed from this. 83: Part of the total run time spent waiting due to load imbalance: 0.7%. 83: 83: -83: NOTE: 46 % of the run time was spent communicating energies, +83: NOTE: 45 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.018 0.009 198.0 +83: Time: 0.010 0.005 196.9 83: (ns/day) (hour/ns) -83: Performance: 165.605 0.145 +83: Performance: 275.549 0.087 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 83: @@ -79235,19 +79258,20 @@ 83: 83: 83: Dynamic load balancing report: -83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 0.6%. -83: The balanceable part of the MD step is 42%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.2%. +83: DLB was turned on during the run due to measured imbalance. +83: Average load imbalance: 6.1%. +83: The balanceable part of the MD step is 43%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 2.7%. +83: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 83: 83: -83: NOTE: 48 % of the run time was spent communicating energies, +83: NOTE: 44 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.024 0.012 198.6 +83: Time: 0.010 0.005 196.6 83: (ns/day) (hour/ns) -83: Performance: 123.364 0.195 +83: Performance: 295.784 0.081 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 83: @@ -79311,27 +79335,27 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 0.5%. -83: The balanceable part of the MD step is 46%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.2%. +83: Average load imbalance: 3.2%. +83: The balanceable part of the MD step is 43%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 1.4%. 83: 83: -83: NOTE: 47 % of the run time was spent communicating energies, +83: NOTE: 44 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.016 0.008 198.9 +83: Time: 0.009 0.005 195.9 83: (ns/day) (hour/ns) -83: Performance: 187.466 0.128 +83: Performance: 315.168 0.076 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -83: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (119 ms) -83: [----------] 1 test from BasicPropagators/PeriodicActionsTest (119 ms total) +83: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (64 ms) +83: [----------] 1 test from BasicPropagators/PeriodicActionsTest (64 ms total) 83: 83: [----------] Global test environment tear-down -83: [==========] 1 test from 1 test suite ran. (156 ms total) +83: [==========] 1 test from 1 test suite ran. (110 ms total) 83: [ PASSED ] 1 test. -83/92 Test #83: MdrunCoordinationBasicTests2Ranks ......... Passed 0.17 sec +83/92 Test #83: MdrunCoordinationBasicTests2Ranks ......... Passed 0.13 sec test 84 Start 84: MdrunCoordinationCouplingTests1Rank @@ -79389,9 +79413,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.014 0.014 99.6 +84: Time: 0.007 0.007 99.2 84: (ns/day) (hour/ns) -84: Performance: 101.317 0.237 +84: Performance: 205.937 0.117 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -79439,9 +79463,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.5 +84: Time: 0.004 0.004 97.9 84: (ns/day) (hour/ns) -84: Performance: 165.106 0.145 +84: Performance: 374.527 0.064 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -79499,9 +79523,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.013 0.013 99.6 +84: Time: 0.003 0.003 98.5 84: (ns/day) (hour/ns) -84: Performance: 114.365 0.210 +84: Performance: 500.495 0.048 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -79560,9 +79584,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.014 0.014 99.6 +84: Time: 0.005 0.005 99.0 84: (ns/day) (hour/ns) -84: Performance: 101.936 0.235 +84: Performance: 296.467 0.081 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: @@ -79621,9 +79645,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.131 0.132 99.9 +84: Time: 0.005 0.005 98.8 84: (ns/day) (hour/ns) -84: Performance: 11.165 2.150 +84: Performance: 307.907 0.078 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: @@ -79682,12 +79706,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.010 99.6 +84: Time: 0.004 0.004 98.7 84: (ns/day) (hour/ns) -84: Performance: 154.389 0.155 +84: Performance: 338.513 0.071 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (224 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (57 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -79744,9 +79768,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.015 0.015 99.6 +84: Time: 0.004 0.004 99.0 84: (ns/day) (hour/ns) -84: Performance: 99.667 0.241 +84: Performance: 326.458 0.074 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -79802,9 +79826,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.027 0.027 99.8 +84: Time: 0.004 0.004 98.3 84: (ns/day) (hour/ns) -84: Performance: 54.391 0.441 +84: Performance: 370.763 0.065 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -79862,9 +79886,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.029 0.029 99.8 +84: Time: 0.003 0.004 98.0 84: (ns/day) (hour/ns) -84: Performance: 50.606 0.474 +84: Performance: 417.979 0.057 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -79923,9 +79947,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.075 0.075 99.9 +84: Time: 0.005 0.005 98.8 84: (ns/day) (hour/ns) -84: Performance: 19.579 1.226 +84: Performance: 293.138 0.082 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 84: @@ -79984,9 +80008,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.017 0.017 99.6 +84: Time: 0.004 0.004 99.2 84: (ns/day) (hour/ns) -84: Performance: 85.503 0.281 +84: Performance: 360.437 0.067 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 84: @@ -80045,12 +80069,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.026 0.026 99.8 +84: Time: 0.005 0.005 98.9 84: (ns/day) (hour/ns) -84: Performance: 56.853 0.422 +84: Performance: 309.127 0.078 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (218 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (54 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -80099,9 +80123,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.031 0.031 99.8 +84: Time: 0.005 0.005 98.7 84: (ns/day) (hour/ns) -84: Performance: 48.013 0.500 +84: Performance: 319.533 0.075 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -80149,9 +80173,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.022 0.022 99.7 +84: Time: 0.004 0.004 99.0 84: (ns/day) (hour/ns) -84: Performance: 66.921 0.359 +84: Performance: 391.447 0.061 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -80201,9 +80225,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.2 +84: Time: 0.004 0.004 98.7 84: (ns/day) (hour/ns) -84: Performance: 244.594 0.098 +84: Performance: 409.342 0.059 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -80254,9 +80278,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.2 +84: Time: 0.005 0.005 98.3 84: (ns/day) (hour/ns) -84: Performance: 181.637 0.132 +84: Performance: 320.031 0.075 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 84: @@ -80307,9 +80331,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.4 +84: Time: 0.005 0.005 98.4 84: (ns/day) (hour/ns) -84: Performance: 169.457 0.142 +84: Performance: 310.514 0.077 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 84: @@ -80360,12 +80384,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.5 +84: Time: 0.005 0.005 98.5 84: (ns/day) (hour/ns) -84: Performance: 179.793 0.133 +84: Performance: 321.467 0.075 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (112 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (53 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -80414,9 +80438,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.3 +84: Time: 0.005 0.005 98.9 84: (ns/day) (hour/ns) -84: Performance: 170.116 0.141 +84: Performance: 293.655 0.082 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -80464,9 +80488,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.160 0.160 100.0 +84: Time: 0.003 0.003 98.3 84: (ns/day) (hour/ns) -84: Performance: 9.172 2.617 +84: Performance: 424.693 0.057 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -80516,9 +80540,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.445 0.445 100.0 +84: Time: 0.004 0.004 97.9 84: (ns/day) (hour/ns) -84: Performance: 3.302 7.269 +84: Performance: 409.124 0.059 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -80569,9 +80593,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.011 0.011 99.6 +84: Time: 0.005 0.005 98.7 84: (ns/day) (hour/ns) -84: Performance: 132.966 0.180 +84: Performance: 316.887 0.076 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 84: @@ -80622,9 +80646,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.4 +84: Time: 0.004 0.004 99.2 84: (ns/day) (hour/ns) -84: Performance: 177.867 0.135 +84: Performance: 401.368 0.060 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 84: @@ -80675,12 +80699,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.3 +84: Time: 0.003 0.003 98.8 84: (ns/day) (hour/ns) -84: Performance: 170.995 0.140 +84: Performance: 446.452 0.054 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (821 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (51 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -80725,9 +80749,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.5 +84: Time: 0.004 0.004 99.3 84: (ns/day) (hour/ns) -84: Performance: 156.894 0.153 +84: Performance: 376.910 0.064 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -80771,9 +80795,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.5 +84: Time: 0.003 0.003 98.8 84: (ns/day) (hour/ns) -84: Performance: 201.097 0.119 +84: Performance: 493.716 0.049 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -80827,9 +80851,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.002 0.002 99.0 84: (ns/day) (hour/ns) -84: Performance: 202.139 0.119 +84: Performance: 590.604 0.041 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -80884,9 +80908,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.7 +84: Time: 0.004 0.004 99.3 84: (ns/day) (hour/ns) -84: Performance: 165.844 0.145 +84: Performance: 388.485 0.062 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 84: @@ -80941,9 +80965,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.010 0.010 99.6 +84: Time: 0.004 0.004 99.4 84: (ns/day) (hour/ns) -84: Performance: 150.914 0.159 +84: Performance: 331.019 0.073 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 84: @@ -80998,12 +81022,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.009 99.6 +84: Time: 0.004 0.004 99.3 84: (ns/day) (hour/ns) -84: Performance: 172.233 0.139 +84: Performance: 403.841 0.059 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (84 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (43 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -81056,9 +81080,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.5 +84: Time: 0.004 0.004 99.3 84: (ns/day) (hour/ns) -84: Performance: 177.539 0.135 +84: Performance: 384.436 0.062 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -81110,9 +81134,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.5 +84: Time: 0.003 0.003 98.8 84: (ns/day) (hour/ns) -84: Performance: 215.564 0.111 +84: Performance: 556.111 0.043 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -81166,9 +81190,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.008 99.4 +84: Time: 0.003 0.003 98.5 84: (ns/day) (hour/ns) -84: Performance: 194.986 0.123 +84: Performance: 541.829 0.044 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -81223,9 +81247,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.5 +84: Time: 0.004 0.004 99.2 84: (ns/day) (hour/ns) -84: Performance: 170.333 0.141 +84: Performance: 403.709 0.059 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 84: @@ -81280,9 +81304,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.5 +84: Time: 0.004 0.004 99.3 84: (ns/day) (hour/ns) -84: Performance: 160.792 0.149 +84: Performance: 358.570 0.067 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 84: @@ -81337,12 +81361,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.5 +84: Time: 0.004 0.004 99.3 84: (ns/day) (hour/ns) -84: Performance: 189.825 0.126 +84: Performance: 345.286 0.070 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (75 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (43 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -81387,9 +81411,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.6 +84: Time: 0.004 0.005 99.4 84: (ns/day) (hour/ns) -84: Performance: 176.355 0.136 +84: Performance: 324.618 0.074 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -81433,9 +81457,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.003 0.003 99.0 84: (ns/day) (hour/ns) -84: Performance: 206.912 0.116 +84: Performance: 527.674 0.045 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -81481,9 +81505,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.0 +84: Time: 0.003 0.003 99.1 84: (ns/day) (hour/ns) -84: Performance: 253.356 0.095 +84: Performance: 482.314 0.050 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -81530,9 +81554,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.5 +84: Time: 0.004 0.004 99.3 84: (ns/day) (hour/ns) -84: Performance: 213.081 0.113 +84: Performance: 372.962 0.064 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 84: @@ -81579,9 +81603,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.4 +84: Time: 0.004 0.004 99.0 84: (ns/day) (hour/ns) -84: Performance: 170.385 0.141 +84: Performance: 379.487 0.063 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 84: @@ -81628,12 +81652,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.5 +84: Time: 0.004 0.004 99.2 84: (ns/day) (hour/ns) -84: Performance: 224.700 0.107 +84: Performance: 407.716 0.059 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (68 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (44 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -81678,9 +81702,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.004 0.004 99.3 84: (ns/day) (hour/ns) -84: Performance: 214.349 0.112 +84: Performance: 373.121 0.064 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -81724,9 +81748,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.4 +84: Time: 0.003 0.004 99.2 84: (ns/day) (hour/ns) -84: Performance: 308.060 0.078 +84: Performance: 419.002 0.057 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -81772,9 +81796,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.4 +84: Time: 0.003 0.003 99.0 84: (ns/day) (hour/ns) -84: Performance: 302.910 0.079 +84: Performance: 541.686 0.044 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -81821,9 +81845,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.6 +84: Time: 0.004 0.004 99.2 84: (ns/day) (hour/ns) -84: Performance: 228.263 0.105 +84: Performance: 369.650 0.065 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 84: @@ -81870,9 +81894,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.004 0.004 99.3 84: (ns/day) (hour/ns) -84: Performance: 218.476 0.110 +84: Performance: 380.049 0.063 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 84: @@ -81919,12 +81943,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.004 0.004 99.3 84: (ns/day) (hour/ns) -84: Performance: 208.107 0.115 +84: Performance: 386.753 0.062 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (60 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (44 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -81974,9 +81998,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.6 +84: Time: 0.004 0.004 99.3 84: (ns/day) (hour/ns) -84: Performance: 235.605 0.102 +84: Performance: 399.338 0.060 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -82025,9 +82049,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.4 +84: Time: 0.003 0.003 98.5 84: (ns/day) (hour/ns) -84: Performance: 276.285 0.087 +84: Performance: 555.509 0.043 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -82086,9 +82110,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.5 +84: Time: 0.003 0.003 99.1 84: (ns/day) (hour/ns) -84: Performance: 284.554 0.084 +84: Performance: 549.073 0.044 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -82148,9 +82172,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.6 +84: Time: 0.004 0.004 99.3 84: (ns/day) (hour/ns) -84: Performance: 176.087 0.136 +84: Performance: 374.390 0.064 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 84: @@ -82210,9 +82234,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.7 +84: Time: 0.004 0.004 99.3 84: (ns/day) (hour/ns) -84: Performance: 193.583 0.124 +84: Performance: 408.636 0.059 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 84: @@ -82272,12 +82296,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.5 +84: Time: 0.003 0.003 99.2 84: (ns/day) (hour/ns) -84: Performance: 180.240 0.133 +84: Performance: 425.397 0.056 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (64 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (42 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -82335,9 +82359,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.6 +84: Time: 0.005 0.005 99.4 84: (ns/day) (hour/ns) -84: Performance: 163.476 0.147 +84: Performance: 320.097 0.075 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -82394,9 +82418,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.4 +84: Time: 0.003 0.003 99.1 84: (ns/day) (hour/ns) -84: Performance: 280.435 0.086 +84: Performance: 472.004 0.051 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -82455,9 +82479,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.011 0.011 99.7 +84: Time: 0.003 0.003 99.0 84: (ns/day) (hour/ns) -84: Performance: 134.631 0.178 +84: Performance: 506.669 0.047 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -82517,9 +82541,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.5 +84: Time: 0.003 0.003 99.1 84: (ns/day) (hour/ns) -84: Performance: 212.970 0.113 +84: Performance: 461.710 0.052 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 84: @@ -82579,9 +82603,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.008 99.6 +84: Time: 0.004 0.004 99.2 84: (ns/day) (hour/ns) -84: Performance: 195.494 0.123 +84: Performance: 403.497 0.059 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 84: @@ -82641,12 +82665,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.5 +84: Time: 0.003 0.003 99.2 84: (ns/day) (hour/ns) -84: Performance: 166.575 0.144 +84: Performance: 427.463 0.056 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (73 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (43 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -82696,9 +82720,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.6 +84: Time: 0.004 0.004 99.3 84: (ns/day) (hour/ns) -84: Performance: 178.697 0.134 +84: Performance: 350.253 0.069 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -82747,9 +82771,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.5 +84: Time: 0.003 0.003 98.7 84: (ns/day) (hour/ns) -84: Performance: 262.298 0.091 +84: Performance: 576.727 0.042 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -82800,9 +82824,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.6 +84: Time: 0.002 0.002 99.0 84: (ns/day) (hour/ns) -84: Performance: 242.238 0.099 +84: Performance: 589.700 0.041 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -82854,9 +82878,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.104 0.104 100.0 +84: Time: 0.003 0.003 99.1 84: (ns/day) (hour/ns) -84: Performance: 14.107 1.701 +84: Performance: 439.039 0.055 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 84: @@ -82908,9 +82932,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.014 0.014 99.8 +84: Time: 0.003 0.003 99.2 84: (ns/day) (hour/ns) -84: Performance: 107.746 0.223 +84: Performance: 425.485 0.056 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 84: @@ -82962,12 +82986,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.6 +84: Time: 0.003 0.003 99.1 84: (ns/day) (hour/ns) -84: Performance: 187.526 0.128 +84: Performance: 453.652 0.053 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (171 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (41 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -83017,9 +83041,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.7 +84: Time: 0.004 0.004 99.3 84: (ns/day) (hour/ns) -84: Performance: 158.803 0.151 +84: Performance: 351.051 0.068 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -83068,9 +83092,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.5 +84: Time: 0.003 0.003 99.0 84: (ns/day) (hour/ns) -84: Performance: 240.254 0.100 +84: Performance: 491.903 0.049 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -83121,9 +83145,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.5 +84: Time: 0.004 0.004 99.3 84: (ns/day) (hour/ns) -84: Performance: 243.069 0.099 +84: Performance: 381.603 0.063 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -83175,9 +83199,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.6 +84: Time: 0.004 0.004 99.4 84: (ns/day) (hour/ns) -84: Performance: 189.161 0.127 +84: Performance: 340.120 0.071 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 84: @@ -83229,9 +83253,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.6 +84: Time: 0.004 0.004 99.2 84: (ns/day) (hour/ns) -84: Performance: 168.239 0.143 +84: Performance: 407.932 0.059 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 84: @@ -83283,12 +83307,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.010 0.010 99.1 +84: Time: 0.003 0.003 99.2 84: (ns/day) (hour/ns) -84: Performance: 148.191 0.162 +84: Performance: 428.295 0.056 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (72 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (45 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -83333,9 +83357,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.6 +84: Time: 0.004 0.004 99.4 84: (ns/day) (hour/ns) -84: Performance: 190.359 0.126 +84: Performance: 360.501 0.067 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -83379,9 +83403,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.5 +84: Time: 0.003 0.003 98.8 84: (ns/day) (hour/ns) -84: Performance: 269.740 0.089 +84: Performance: 546.637 0.044 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -83435,9 +83459,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.6 +84: Time: 0.003 0.003 99.2 84: (ns/day) (hour/ns) -84: Performance: 234.877 0.102 +84: Performance: 576.026 0.042 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -83492,9 +83516,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.7 +84: Time: 0.004 0.004 99.4 84: (ns/day) (hour/ns) -84: Performance: 195.060 0.123 +84: Performance: 371.613 0.065 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 84: @@ -83549,9 +83573,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.009 99.7 +84: Time: 0.003 0.003 99.3 84: (ns/day) (hour/ns) -84: Performance: 172.353 0.139 +84: Performance: 438.601 0.055 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 84: @@ -83606,12 +83630,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.7 +84: Time: 0.004 0.004 99.4 84: (ns/day) (hour/ns) -84: Performance: 158.155 0.152 +84: Performance: 394.657 0.061 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (69 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (43 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -83664,9 +83688,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.7 +84: Time: 0.004 0.004 99.3 84: (ns/day) (hour/ns) -84: Performance: 163.611 0.147 +84: Performance: 404.557 0.059 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -83718,9 +83742,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.7 +84: Time: 0.003 0.003 99.2 84: (ns/day) (hour/ns) -84: Performance: 200.946 0.119 +84: Performance: 543.838 0.044 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -83774,9 +83798,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.011 0.011 99.7 +84: Time: 0.003 0.003 98.8 84: (ns/day) (hour/ns) -84: Performance: 135.529 0.177 +84: Performance: 529.306 0.045 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -83831,9 +83855,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.012 0.012 99.7 +84: Time: 0.004 0.004 99.3 84: (ns/day) (hour/ns) -84: Performance: 118.080 0.203 +84: Performance: 399.157 0.060 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 84: @@ -83888,9 +83912,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.7 +84: Time: 0.003 0.003 99.3 84: (ns/day) (hour/ns) -84: Performance: 198.908 0.121 +84: Performance: 457.085 0.053 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 84: @@ -83945,12 +83969,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.003 0.003 99.3 84: (ns/day) (hour/ns) -84: Performance: 216.321 0.111 +84: Performance: 421.901 0.057 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (78 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (42 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -83995,9 +84019,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.7 +84: Time: 0.004 0.004 99.4 84: (ns/day) (hour/ns) -84: Performance: 185.482 0.129 +84: Performance: 340.929 0.070 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -84041,9 +84065,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.6 +84: Time: 0.003 0.003 99.1 84: (ns/day) (hour/ns) -84: Performance: 251.289 0.096 +84: Performance: 513.897 0.047 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -84089,9 +84113,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.3 +84: Time: 0.002 0.003 98.4 84: (ns/day) (hour/ns) -84: Performance: 267.910 0.090 +84: Performance: 579.058 0.041 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -84138,9 +84162,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.011 0.011 99.8 +84: Time: 0.004 0.004 99.1 84: (ns/day) (hour/ns) -84: Performance: 137.375 0.175 +84: Performance: 347.369 0.069 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 84: @@ -84187,9 +84211,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.7 +84: Time: 0.004 0.004 99.0 84: (ns/day) (hour/ns) -84: Performance: 181.386 0.132 +84: Performance: 392.595 0.061 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 84: @@ -84236,12 +84260,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.010 0.010 99.6 +84: Time: 0.003 0.003 98.8 84: (ns/day) (hour/ns) -84: Performance: 145.280 0.165 +84: Performance: 457.119 0.053 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (72 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (45 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -84286,9 +84310,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.018 0.018 99.8 +84: Time: 0.004 0.004 98.9 84: (ns/day) (hour/ns) -84: Performance: 80.687 0.297 +84: Performance: 403.444 0.059 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -84332,9 +84356,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.010 0.010 99.8 +84: Time: 0.003 0.003 98.7 84: (ns/day) (hour/ns) -84: Performance: 148.538 0.162 +84: Performance: 501.554 0.048 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -84380,9 +84404,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.6 +84: Time: 0.003 0.003 98.8 84: (ns/day) (hour/ns) -84: Performance: 267.190 0.090 +84: Performance: 494.588 0.049 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -84429,9 +84453,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.013 0.014 99.8 +84: Time: 0.003 0.003 98.9 84: (ns/day) (hour/ns) -84: Performance: 108.731 0.221 +84: Performance: 431.384 0.056 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 84: @@ -84478,9 +84502,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.7 +84: Time: 0.004 0.004 99.0 84: (ns/day) (hour/ns) -84: Performance: 162.339 0.148 +84: Performance: 394.152 0.061 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 84: @@ -84527,12 +84551,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.6 +84: Time: 0.003 0.003 98.9 84: (ns/day) (hour/ns) -84: Performance: 173.817 0.138 +84: Performance: 424.196 0.057 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (88 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (47 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -84581,9 +84605,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.010 0.010 99.7 +84: Time: 0.004 0.004 99.4 84: (ns/day) (hour/ns) -84: Performance: 147.069 0.163 +84: Performance: 383.241 0.063 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -84631,9 +84655,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.8 +84: Time: 0.003 0.003 99.3 84: (ns/day) (hour/ns) -84: Performance: 196.322 0.122 +84: Performance: 474.001 0.051 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -84691,9 +84715,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.7 +84: Time: 0.003 0.003 99.3 84: (ns/day) (hour/ns) -84: Performance: 232.361 0.103 +84: Performance: 481.071 0.050 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -84752,9 +84776,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.012 0.012 99.8 +84: Time: 0.004 0.004 99.5 84: (ns/day) (hour/ns) -84: Performance: 126.571 0.190 +84: Performance: 348.332 0.069 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 84: @@ -84813,9 +84837,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.013 0.013 99.9 +84: Time: 0.004 0.004 99.5 84: (ns/day) (hour/ns) -84: Performance: 109.598 0.219 +84: Performance: 328.512 0.073 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 84: @@ -84874,12 +84898,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.010 0.010 99.8 +84: Time: 0.005 0.005 99.6 84: (ns/day) (hour/ns) -84: Performance: 143.785 0.167 +84: Performance: 302.301 0.079 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (83 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (49 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -84936,9 +84960,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.011 0.011 99.8 +84: Time: 0.005 0.005 99.6 84: (ns/day) (hour/ns) -84: Performance: 138.918 0.173 +84: Performance: 282.726 0.085 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -84994,9 +85018,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.8 +84: Time: 0.004 0.004 99.4 84: (ns/day) (hour/ns) -84: Performance: 175.072 0.137 +84: Performance: 390.628 0.061 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -85054,9 +85078,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.8 +84: Time: 0.004 0.005 99.2 84: (ns/day) (hour/ns) -84: Performance: 201.887 0.119 +84: Performance: 324.806 0.074 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -85115,9 +85139,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.8 +84: Time: 0.007 0.007 98.9 84: (ns/day) (hour/ns) -84: Performance: 170.168 0.141 +84: Performance: 216.678 0.111 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 84: @@ -85176,9 +85200,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.011 0.011 99.8 +84: Time: 0.005 0.005 99.3 84: (ns/day) (hour/ns) -84: Performance: 130.251 0.184 +84: Performance: 274.121 0.088 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 84: @@ -85237,12 +85261,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.010 0.010 99.8 +84: Time: 0.006 0.006 98.9 84: (ns/day) (hour/ns) -84: Performance: 145.723 0.165 +84: Performance: 261.763 0.092 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (79 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (61 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -85291,9 +85315,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.010 0.010 99.8 +84: Time: 0.006 0.006 99.2 84: (ns/day) (hour/ns) -84: Performance: 141.266 0.170 +84: Performance: 242.019 0.099 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -85341,9 +85365,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.012 0.012 99.8 +84: Time: 0.005 0.005 98.9 84: (ns/day) (hour/ns) -84: Performance: 121.212 0.198 +84: Performance: 294.441 0.082 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -85393,9 +85417,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.012 0.012 99.8 +84: Time: 0.005 0.005 99.4 84: (ns/day) (hour/ns) -84: Performance: 124.165 0.193 +84: Performance: 323.816 0.074 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -85446,9 +85470,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.013 0.013 99.9 +84: Time: 0.005 0.006 99.0 84: (ns/day) (hour/ns) -84: Performance: 110.916 0.216 +84: Performance: 265.978 0.090 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 84: @@ -85499,9 +85523,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.016 0.016 99.9 +84: Time: 0.006 0.006 98.8 84: (ns/day) (hour/ns) -84: Performance: 93.406 0.257 +84: Performance: 241.943 0.099 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 84: @@ -85552,12 +85576,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.011 0.011 99.8 +84: Time: 0.005 0.005 98.7 84: (ns/day) (hour/ns) -84: Performance: 133.268 0.180 +84: Performance: 270.688 0.089 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (99 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (64 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -85602,9 +85626,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.011 0.011 99.8 +84: Time: 0.005 0.005 99.0 84: (ns/day) (hour/ns) -84: Performance: 137.710 0.174 +84: Performance: 296.953 0.081 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -85648,9 +85672,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.6 +84: Time: 0.004 0.004 98.1 84: (ns/day) (hour/ns) -84: Performance: 240.376 0.100 +84: Performance: 402.996 0.060 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -85704,9 +85728,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.6 +84: Time: 0.004 0.004 98.6 84: (ns/day) (hour/ns) -84: Performance: 245.501 0.098 +84: Performance: 338.848 0.071 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -85761,9 +85785,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.011 0.011 99.8 +84: Time: 0.005 0.005 98.9 84: (ns/day) (hour/ns) -84: Performance: 131.558 0.182 +84: Performance: 299.014 0.080 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 84: @@ -85818,9 +85842,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.014 0.014 99.8 +84: Time: 0.006 0.006 99.1 84: (ns/day) (hour/ns) -84: Performance: 103.698 0.231 +84: Performance: 258.914 0.093 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 84: @@ -85875,12 +85899,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.010 0.010 99.7 +84: Time: 0.006 0.006 98.8 84: (ns/day) (hour/ns) -84: Performance: 141.369 0.170 +84: Performance: 251.319 0.095 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (83 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (63 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -85933,9 +85957,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.6 +84: Time: 0.006 0.006 98.6 84: (ns/day) (hour/ns) -84: Performance: 176.097 0.136 +84: Performance: 248.551 0.097 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -85987,9 +86011,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.7 +84: Time: 0.004 0.004 98.8 84: (ns/day) (hour/ns) -84: Performance: 191.817 0.125 +84: Performance: 385.013 0.062 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -86043,9 +86067,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.011 0.011 99.8 +84: Time: 0.005 0.005 99.0 84: (ns/day) (hour/ns) -84: Performance: 129.226 0.186 +84: Performance: 320.480 0.075 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -86100,9 +86124,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.7 +84: Time: 0.005 0.005 98.9 84: (ns/day) (hour/ns) -84: Performance: 159.045 0.151 +84: Performance: 284.108 0.084 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 84: @@ -86157,9 +86181,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.7 +84: Time: 0.005 0.005 98.9 84: (ns/day) (hour/ns) -84: Performance: 166.832 0.144 +84: Performance: 283.480 0.085 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 84: @@ -86214,12 +86238,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.013 0.013 99.7 +84: Time: 0.005 0.005 98.9 84: (ns/day) (hour/ns) -84: Performance: 114.433 0.210 +84: Performance: 279.177 0.086 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (82 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (60 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -86264,9 +86288,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.6 +84: Time: 0.005 0.006 98.9 84: (ns/day) (hour/ns) -84: Performance: 162.014 0.148 +84: Performance: 266.369 0.090 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -86310,9 +86334,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.015 0.016 99.8 +84: Time: 0.004 0.004 98.8 84: (ns/day) (hour/ns) -84: Performance: 94.626 0.254 +84: Performance: 352.739 0.068 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -86358,9 +86382,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.6 +84: Time: 0.004 0.005 98.9 84: (ns/day) (hour/ns) -84: Performance: 238.857 0.100 +84: Performance: 326.268 0.074 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -86407,9 +86431,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.7 +84: Time: 0.006 0.006 99.1 84: (ns/day) (hour/ns) -84: Performance: 181.242 0.132 +84: Performance: 254.665 0.094 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 84: @@ -86456,9 +86480,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.7 +84: Time: 0.006 0.006 99.1 84: (ns/day) (hour/ns) -84: Performance: 167.722 0.143 +84: Performance: 250.532 0.096 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 84: @@ -86505,12 +86529,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.014 0.014 99.8 +84: Time: 0.005 0.006 99.0 84: (ns/day) (hour/ns) -84: Performance: 102.574 0.234 +84: Performance: 264.494 0.091 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (86 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (60 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -86555,9 +86579,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.7 +84: Time: 0.006 0.006 99.0 84: (ns/day) (hour/ns) -84: Performance: 160.349 0.150 +84: Performance: 251.115 0.096 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -86601,9 +86625,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.7 +84: Time: 0.005 0.005 98.8 84: (ns/day) (hour/ns) -84: Performance: 196.868 0.122 +84: Performance: 278.131 0.086 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -86657,9 +86681,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.7 +84: Time: 0.005 0.005 98.9 84: (ns/day) (hour/ns) -84: Performance: 204.061 0.118 +84: Performance: 273.829 0.088 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -86714,9 +86738,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.7 +84: Time: 0.005 0.005 98.9 84: (ns/day) (hour/ns) -84: Performance: 184.532 0.130 +84: Performance: 270.130 0.089 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 84: @@ -86771,9 +86795,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.7 +84: Time: 0.005 0.005 98.8 84: (ns/day) (hour/ns) -84: Performance: 179.019 0.134 +84: Performance: 286.513 0.084 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 84: @@ -86828,12 +86852,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.7 +84: Time: 0.006 0.006 98.9 84: (ns/day) (hour/ns) -84: Performance: 181.536 0.132 +84: Performance: 248.021 0.097 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (71 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (61 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -86888,9 +86912,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.012 0.012 99.7 +84: Time: 0.006 0.006 98.8 84: (ns/day) (hour/ns) -84: Performance: 122.353 0.196 +84: Performance: 247.026 0.097 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -86944,9 +86968,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.010 0.010 99.6 +84: Time: 0.005 0.005 98.6 84: (ns/day) (hour/ns) -84: Performance: 152.929 0.157 +84: Performance: 287.663 0.083 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -87010,9 +87034,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.005 0.005 98.6 84: (ns/day) (hour/ns) -84: Performance: 209.259 0.115 +84: Performance: 296.982 0.081 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -87077,9 +87101,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.7 +84: Time: 0.006 0.006 98.9 84: (ns/day) (hour/ns) -84: Performance: 156.483 0.153 +84: Performance: 239.852 0.100 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 84: @@ -87144,9 +87168,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.026 0.026 99.8 +84: Time: 0.006 0.006 98.9 84: (ns/day) (hour/ns) -84: Performance: 55.472 0.433 +84: Performance: 246.947 0.097 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 84: @@ -87211,12 +87235,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.010 0.010 99.7 +84: Time: 0.006 0.006 98.8 84: (ns/day) (hour/ns) -84: Performance: 151.619 0.158 +84: Performance: 242.095 0.099 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (98 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (64 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -87261,9 +87285,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.6 +84: Time: 0.006 0.006 98.9 84: (ns/day) (hour/ns) -84: Performance: 172.137 0.139 +84: Performance: 246.957 0.097 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -87307,9 +87331,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.7 +84: Time: 0.005 0.005 98.8 84: (ns/day) (hour/ns) -84: Performance: 174.917 0.137 +84: Performance: 309.593 0.078 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -87355,9 +87379,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.005 0.005 98.8 84: (ns/day) (hour/ns) -84: Performance: 216.290 0.111 +84: Performance: 292.804 0.082 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -87404,9 +87428,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.6 +84: Time: 0.006 0.006 99.2 84: (ns/day) (hour/ns) -84: Performance: 180.976 0.133 +84: Performance: 245.550 0.098 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 84: @@ -87453,9 +87477,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.7 +84: Time: 0.006 0.006 99.1 84: (ns/day) (hour/ns) -84: Performance: 159.234 0.151 +84: Performance: 241.601 0.099 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 84: @@ -87502,18 +87526,18 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.7 +84: Time: 0.005 0.005 98.8 84: (ns/day) (hour/ns) -84: Performance: 168.987 0.142 +84: Performance: 272.364 0.088 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (74 ms) -84: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (3118 ms total) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (62 ms) +84: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (1293 ms total) 84: 84: [----------] Global test environment tear-down -84: [==========] 25 tests from 1 test suite ran. (3162 ms total) +84: [==========] 25 tests from 1 test suite ran. (1325 ms total) 84: [ PASSED ] 25 tests. -84/92 Test #84: MdrunCoordinationCouplingTests1Rank ....... Passed 3.18 sec +84/92 Test #84: MdrunCoordinationCouplingTests1Rank ....... Passed 1.34 sec test 85 Start 85: MdrunCoordinationCouplingTests2Ranks @@ -87576,18 +87600,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.4%. -85: The balanceable part of the MD step is 54%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.3%. +85: Average load imbalance: 1.4%. +85: The balanceable part of the MD step is 52%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.7%. 85: 85: 85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.022 0.011 198.2 +85: Time: 0.013 0.007 198.1 85: (ns/day) (hour/ns) -85: Performance: 132.173 0.182 +85: Performance: 223.161 0.108 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -87639,20 +87663,19 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 5.5%. -85: The balanceable part of the MD step is 47%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.6%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 3.6%. +85: The balanceable part of the MD step is 46%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.7%. 85: 85: -85: NOTE: 44 % of the run time was spent communicating energies, +85: NOTE: 43 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 198.0 +85: Time: 0.008 0.004 196.9 85: (ns/day) (hour/ns) -85: Performance: 214.047 0.112 +85: Performance: 381.272 0.063 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -87714,20 +87737,19 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 6.1%. -85: The balanceable part of the MD step is 39%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.4%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 2.5%. +85: The balanceable part of the MD step is 36%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.9%. 85: 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 42 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.006 198.1 +85: Time: 0.007 0.004 195.1 85: (ns/day) (hour/ns) -85: Performance: 230.868 0.104 +85: Performance: 389.652 0.062 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -87790,20 +87812,19 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 9.8%. -85: The balanceable part of the MD step is 40%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 3.9%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 3.4%. +85: The balanceable part of the MD step is 37%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.3%. 85: 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 198.2 +85: Time: 0.009 0.005 197.3 85: (ns/day) (hour/ns) -85: Performance: 210.360 0.114 +85: Performance: 311.850 0.077 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: @@ -87868,18 +87889,18 @@ 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. 85: Average load imbalance: 8.4%. -85: The balanceable part of the MD step is 37%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 3.1%. +85: The balanceable part of the MD step is 38%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 3.2%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 198.3 +85: Time: 0.009 0.005 196.7 85: (ns/day) (hour/ns) -85: Performance: 201.001 0.119 +85: Performance: 308.593 0.078 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: @@ -87942,23 +87963,22 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 8.2%. -85: The balanceable part of the MD step is 39%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 3.2%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 1.6%. +85: The balanceable part of the MD step is 38%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.6%. 85: 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 198.5 +85: Time: 0.010 0.005 196.5 85: (ns/day) (hour/ns) -85: Performance: 187.463 0.128 +85: Performance: 301.318 0.080 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (88 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (62 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -88019,20 +88039,19 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 4.7%. -85: The balanceable part of the MD step is 53%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.5%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 1.5%. +85: The balanceable part of the MD step is 49%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.8%. 85: 85: -85: NOTE: 43 % of the run time was spent communicating energies, +85: NOTE: 42 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.007 198.8 +85: Time: 0.010 0.005 197.2 85: (ns/day) (hour/ns) -85: Performance: 199.841 0.120 +85: Performance: 289.175 0.083 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -88092,20 +88111,19 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 4.2%. -85: The balanceable part of the MD step is 49%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.1%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 2.1%. +85: The balanceable part of the MD step is 46%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.0%. 85: 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 43 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 198.3 +85: Time: 0.008 0.004 196.7 85: (ns/day) (hour/ns) -85: Performance: 210.248 0.114 +85: Performance: 354.098 0.068 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -88168,18 +88186,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 4.0%. -85: The balanceable part of the MD step is 45%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.8%. +85: Average load imbalance: 3.1%. +85: The balanceable part of the MD step is 43%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.3%. 85: 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 43 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.018 0.009 197.8 +85: Time: 0.007 0.004 195.6 85: (ns/day) (hour/ns) -85: Performance: 162.441 0.148 +85: Performance: 385.326 0.062 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -88242,20 +88260,19 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 4.9%. +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 3.2%. 85: The balanceable part of the MD step is 42%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.1%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: Part of the total run time spent waiting due to load imbalance: 1.4%. 85: 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.020 0.010 198.7 +85: Time: 0.009 0.005 196.0 85: (ns/day) (hour/ns) -85: Performance: 146.632 0.164 +85: Performance: 312.935 0.077 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 85: @@ -88319,18 +88336,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.5%. -85: The balanceable part of the MD step is 43%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.6%. +85: Average load imbalance: 3.7%. +85: The balanceable part of the MD step is 40%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.5%. 85: 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.008 198.1 +85: Time: 0.009 0.005 196.2 85: (ns/day) (hour/ns) -85: Performance: 194.301 0.124 +85: Performance: 322.468 0.074 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 85: @@ -88394,22 +88411,22 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 5.6%. -85: The balanceable part of the MD step is 44%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.4%. +85: Average load imbalance: 6.2%. +85: The balanceable part of the MD step is 41%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.5%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 198.7 +85: Time: 0.010 0.005 196.0 85: (ns/day) (hour/ns) -85: Performance: 182.350 0.132 +85: Performance: 300.612 0.080 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (84 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (60 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -88463,18 +88480,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.8%. +85: Average load imbalance: 0.9%. 85: The balanceable part of the MD step is 53%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.0%. +85: Part of the total run time spent waiting due to load imbalance: 0.5%. 85: 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 42 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.008 198.9 +85: Time: 0.010 0.005 197.1 85: (ns/day) (hour/ns) -85: Performance: 192.555 0.125 +85: Performance: 299.131 0.080 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -88527,18 +88544,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.9%. -85: The balanceable part of the MD step is 50%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.5%. +85: Average load imbalance: 2.2%. +85: The balanceable part of the MD step is 48%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.0%. 85: 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 43 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 198.4 +85: Time: 0.008 0.004 195.9 85: (ns/day) (hour/ns) -85: Performance: 296.225 0.081 +85: Performance: 365.657 0.066 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -88592,20 +88609,19 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 4.5%. -85: The balanceable part of the MD step is 45%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.0%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 3.1%. +85: The balanceable part of the MD step is 42%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.3%. 85: 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 42 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.005 198.0 +85: Time: 0.007 0.004 195.5 85: (ns/day) (hour/ns) -85: Performance: 306.604 0.078 +85: Performance: 384.125 0.062 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -88661,18 +88677,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.5%. +85: Average load imbalance: 1.0%. 85: The balanceable part of the MD step is 41%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.4%. +85: Part of the total run time spent waiting due to load imbalance: 0.4%. 85: 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.026 0.013 198.5 +85: Time: 0.009 0.005 196.0 85: (ns/day) (hour/ns) -85: Performance: 113.866 0.211 +85: Performance: 323.833 0.074 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 85: @@ -88728,18 +88744,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 4.0%. +85: Average load imbalance: 2.9%. 85: The balanceable part of the MD step is 41%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.6%. +85: Part of the total run time spent waiting due to load imbalance: 1.2%. 85: 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 198.6 +85: Time: 0.008 0.004 195.8 85: (ns/day) (hour/ns) -85: Performance: 210.846 0.114 +85: Performance: 340.054 0.071 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 85: @@ -88794,22 +88810,23 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.3%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 5.5%. 85: The balanceable part of the MD step is 41%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.0%. +85: Part of the total run time spent waiting due to load imbalance: 2.2%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 198.4 +85: Time: 0.008 0.004 196.9 85: (ns/day) (hour/ns) -85: Performance: 186.617 0.129 +85: Performance: 350.422 0.068 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (75 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (58 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -88863,18 +88880,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.2%. -85: The balanceable part of the MD step is 49%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.6%. +85: Average load imbalance: 1.2%. +85: The balanceable part of the MD step is 50%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.6%. 85: 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 42 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 198.7 +85: Time: 0.009 0.005 196.9 85: (ns/day) (hour/ns) -85: Performance: 212.313 0.113 +85: Performance: 314.669 0.076 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -88927,18 +88944,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.4%. -85: The balanceable part of the MD step is 50%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.2%. +85: Average load imbalance: 0.3%. +85: The balanceable part of the MD step is 45%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.1%. 85: 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 42 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 198.4 +85: Time: 0.008 0.004 196.8 85: (ns/day) (hour/ns) -85: Performance: 277.642 0.086 +85: Performance: 385.061 0.062 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -88993,18 +89010,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 4.4%. -85: The balanceable part of the MD step is 45%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.0%. +85: Average load imbalance: 0.9%. +85: The balanceable part of the MD step is 42%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.4%. 85: 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 43 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 197.9 +85: Time: 0.008 0.004 194.7 85: (ns/day) (hour/ns) -85: Performance: 239.377 0.100 +85: Performance: 374.629 0.064 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -89060,18 +89077,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.3%. -85: The balanceable part of the MD step is 43%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.6%. +85: Average load imbalance: 2.4%. +85: The balanceable part of the MD step is 40%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.9%. 85: 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.007 198.6 +85: Time: 0.008 0.004 197.9 85: (ns/day) (hour/ns) -85: Performance: 199.517 0.120 +85: Performance: 384.125 0.062 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 85: @@ -89127,18 +89144,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.6%. +85: Average load imbalance: 1.6%. 85: The balanceable part of the MD step is 43%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.6%. +85: Part of the total run time spent waiting due to load imbalance: 0.7%. 85: 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 43 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.007 198.6 +85: Time: 0.007 0.004 197.2 85: (ns/day) (hour/ns) -85: Performance: 196.219 0.122 +85: Performance: 417.017 0.058 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 85: @@ -89193,22 +89210,23 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.2%. -85: The balanceable part of the MD step is 44%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.5%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 4.7%. +85: The balanceable part of the MD step is 43%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.0%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.017 0.008 198.4 +85: Time: 0.008 0.004 197.8 85: (ns/day) (hour/ns) -85: Performance: 173.751 0.138 +85: Performance: 385.652 0.062 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (70 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (54 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -89255,13 +89273,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.022 0.011 199.2 +85: Time: 0.009 0.004 197.1 85: (ns/day) (hour/ns) -85: Performance: 132.500 0.181 +85: Performance: 334.361 0.072 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -89307,13 +89325,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 42 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.006 197.6 +85: Time: 0.005 0.003 197.1 85: (ns/day) (hour/ns) -85: Performance: 264.704 0.091 +85: Performance: 557.621 0.043 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -89369,13 +89387,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 43 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.022 0.011 199.3 +85: Time: 0.005 0.003 196.9 85: (ns/day) (hour/ns) -85: Performance: 134.580 0.178 +85: Performance: 579.521 0.041 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -89432,13 +89450,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.019 0.010 199.1 +85: Time: 0.007 0.003 196.2 85: (ns/day) (hour/ns) -85: Performance: 153.867 0.156 +85: Performance: 421.079 0.057 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 85: @@ -89495,13 +89513,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 198.8 +85: Time: 0.007 0.003 197.6 85: (ns/day) (hour/ns) -85: Performance: 216.298 0.111 +85: Performance: 427.938 0.056 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 85: @@ -89558,16 +89576,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 198.6 +85: Time: 0.007 0.004 197.8 85: (ns/day) (hour/ns) -85: Performance: 207.588 0.116 +85: Performance: 398.938 0.060 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (87 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (46 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -89622,13 +89640,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 42 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.008 198.0 +85: Time: 0.007 0.003 197.5 85: (ns/day) (hour/ns) -85: Performance: 195.745 0.123 +85: Performance: 420.748 0.057 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -89682,13 +89700,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 43 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 198.7 +85: Time: 0.006 0.003 197.0 85: (ns/day) (hour/ns) -85: Performance: 224.561 0.107 +85: Performance: 477.954 0.050 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -89744,13 +89762,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 43 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 198.4 +85: Time: 0.005 0.003 196.3 85: (ns/day) (hour/ns) -85: Performance: 279.462 0.086 +85: Performance: 559.088 0.043 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -89807,13 +89825,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 198.8 +85: Time: 0.007 0.004 197.4 85: (ns/day) (hour/ns) -85: Performance: 207.079 0.116 +85: Performance: 402.930 0.060 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 85: @@ -89870,13 +89888,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.006 198.4 +85: Time: 0.007 0.003 197.3 85: (ns/day) (hour/ns) -85: Performance: 233.100 0.103 +85: Performance: 440.499 0.054 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 85: @@ -89933,16 +89951,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 198.8 +85: Time: 0.009 0.004 197.8 85: (ns/day) (hour/ns) -85: Performance: 210.932 0.114 +85: Performance: 332.645 0.072 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (67 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (47 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -89989,13 +90007,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 42 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 198.8 +85: Time: 0.007 0.004 197.7 85: (ns/day) (hour/ns) -85: Performance: 181.774 0.132 +85: Performance: 393.548 0.061 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -90041,13 +90059,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 42 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 198.3 +85: Time: 0.006 0.003 195.2 85: (ns/day) (hour/ns) -85: Performance: 248.717 0.096 +85: Performance: 485.392 0.049 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -90095,13 +90113,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 42 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.006 198.3 +85: Time: 0.005 0.003 196.0 85: (ns/day) (hour/ns) -85: Performance: 258.365 0.093 +85: Performance: 532.647 0.045 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -90150,13 +90168,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 198.3 +85: Time: 0.008 0.004 196.2 85: (ns/day) (hour/ns) -85: Performance: 248.586 0.097 +85: Performance: 370.796 0.065 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 85: @@ -90205,13 +90223,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 198.5 +85: Time: 0.007 0.003 197.2 85: (ns/day) (hour/ns) -85: Performance: 208.449 0.115 +85: Performance: 438.133 0.055 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 85: @@ -90260,16 +90278,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 198.4 +85: Time: 0.007 0.004 197.4 85: (ns/day) (hour/ns) -85: Performance: 234.944 0.102 +85: Performance: 397.573 0.060 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (66 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (50 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -90316,13 +90334,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 43 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.008 198.8 +85: Time: 0.009 0.004 196.7 85: (ns/day) (hour/ns) -85: Performance: 195.401 0.123 +85: Performance: 332.224 0.072 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -90368,13 +90386,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.005 198.2 +85: Time: 0.008 0.004 197.4 85: (ns/day) (hour/ns) -85: Performance: 268.178 0.089 +85: Performance: 378.392 0.063 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -90422,13 +90440,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 43 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.005 198.5 +85: Time: 0.006 0.003 195.2 85: (ns/day) (hour/ns) -85: Performance: 309.042 0.078 +85: Performance: 486.081 0.049 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -90477,13 +90495,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 198.6 +85: Time: 0.007 0.004 197.3 85: (ns/day) (hour/ns) -85: Performance: 249.720 0.096 +85: Performance: 414.715 0.058 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 85: @@ -90532,13 +90550,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.006 198.7 +85: Time: 0.008 0.004 197.5 85: (ns/day) (hour/ns) -85: Performance: 226.864 0.106 +85: Performance: 357.395 0.067 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 85: @@ -90587,16 +90605,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 198.7 +85: Time: 0.007 0.004 197.3 85: (ns/day) (hour/ns) -85: Performance: 234.021 0.103 +85: Performance: 419.588 0.057 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (65 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (51 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -90648,13 +90666,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 42 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.008 198.9 +85: Time: 0.007 0.004 197.8 85: (ns/day) (hour/ns) -85: Performance: 194.019 0.124 +85: Performance: 410.638 0.058 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -90705,13 +90723,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 42 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.005 197.2 +85: Time: 0.006 0.003 197.2 85: (ns/day) (hour/ns) -85: Performance: 267.149 0.090 +85: Performance: 510.575 0.047 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -90772,13 +90790,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 43 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.004 198.3 +85: Time: 0.006 0.003 197.3 85: (ns/day) (hour/ns) -85: Performance: 338.755 0.071 +85: Performance: 513.618 0.047 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -90840,13 +90858,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 198.9 +85: Time: 0.008 0.004 198.0 85: (ns/day) (hour/ns) -85: Performance: 187.637 0.128 +85: Performance: 344.254 0.070 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 85: @@ -90908,13 +90926,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.006 198.6 +85: Time: 0.008 0.004 197.9 85: (ns/day) (hour/ns) -85: Performance: 262.242 0.092 +85: Performance: 377.164 0.064 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 85: @@ -90976,16 +90994,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 198.7 +85: Time: 0.008 0.004 198.0 85: (ns/day) (hour/ns) -85: Performance: 239.507 0.100 +85: Performance: 382.325 0.063 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (63 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (50 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -91045,13 +91063,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 43 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 198.8 +85: Time: 0.008 0.004 196.7 85: (ns/day) (hour/ns) -85: Performance: 211.070 0.114 +85: Performance: 343.831 0.070 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -91110,13 +91128,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 42 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 198.3 +85: Time: 0.006 0.003 197.3 85: (ns/day) (hour/ns) -85: Performance: 287.865 0.083 +85: Performance: 484.400 0.050 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -91177,13 +91195,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 43 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 198.4 +85: Time: 0.006 0.003 195.6 85: (ns/day) (hour/ns) -85: Performance: 291.247 0.082 +85: Performance: 494.727 0.049 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -91245,13 +91263,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 198.8 +85: Time: 0.007 0.004 197.6 85: (ns/day) (hour/ns) -85: Performance: 223.327 0.107 +85: Performance: 396.065 0.061 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 85: @@ -91313,13 +91331,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 198.7 +85: Time: 0.009 0.005 198.2 85: (ns/day) (hour/ns) -85: Performance: 225.907 0.106 +85: Performance: 312.792 0.077 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 85: @@ -91381,16 +91399,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 198.7 +85: Time: 0.010 0.005 198.3 85: (ns/day) (hour/ns) -85: Performance: 238.077 0.101 +85: Performance: 299.370 0.080 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (63 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (52 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -91442,13 +91460,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 42 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 198.6 +85: Time: 0.008 0.004 196.5 85: (ns/day) (hour/ns) -85: Performance: 222.613 0.108 +85: Performance: 364.500 0.066 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -91499,13 +91517,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 42 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 198.3 +85: Time: 0.006 0.003 195.9 85: (ns/day) (hour/ns) -85: Performance: 304.002 0.079 +85: Performance: 490.181 0.049 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -91558,13 +91576,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 43 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 198.6 +85: Time: 0.006 0.003 197.2 85: (ns/day) (hour/ns) -85: Performance: 245.902 0.098 +85: Performance: 478.121 0.050 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -91618,13 +91636,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 198.6 +85: Time: 0.008 0.004 197.8 85: (ns/day) (hour/ns) -85: Performance: 238.538 0.101 +85: Performance: 375.749 0.064 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 85: @@ -91678,13 +91696,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 198.7 +85: Time: 0.007 0.004 197.6 85: (ns/day) (hour/ns) -85: Performance: 220.838 0.109 +85: Performance: 395.798 0.061 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 85: @@ -91738,16 +91756,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.008 198.8 +85: Time: 0.008 0.004 197.8 85: (ns/day) (hour/ns) -85: Performance: 193.374 0.124 +85: Performance: 379.195 0.063 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (64 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (50 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -91799,13 +91817,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 42 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.008 198.9 +85: Time: 0.007 0.004 196.1 85: (ns/day) (hour/ns) -85: Performance: 189.091 0.127 +85: Performance: 399.636 0.060 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -91856,13 +91874,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 42 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.005 198.3 +85: Time: 0.006 0.003 196.7 85: (ns/day) (hour/ns) -85: Performance: 307.515 0.078 +85: Performance: 489.928 0.049 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -91915,13 +91933,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 43 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.004 198.2 +85: Time: 0.006 0.003 196.8 85: (ns/day) (hour/ns) -85: Performance: 331.295 0.072 +85: Performance: 509.899 0.047 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -91975,13 +91993,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 198.8 +85: Time: 0.007 0.004 197.3 85: (ns/day) (hour/ns) -85: Performance: 208.188 0.115 +85: Performance: 396.435 0.061 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 85: @@ -92035,13 +92053,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 198.9 +85: Time: 0.007 0.004 197.2 85: (ns/day) (hour/ns) -85: Performance: 207.637 0.116 +85: Performance: 413.130 0.058 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 85: @@ -92095,16 +92113,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 198.8 +85: Time: 0.008 0.004 197.6 85: (ns/day) (hour/ns) -85: Performance: 213.298 0.113 +85: Performance: 370.573 0.065 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (65 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (50 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -92151,13 +92169,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 41 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.007 199.0 +85: Time: 0.007 0.003 196.5 85: (ns/day) (hour/ns) -85: Performance: 198.710 0.121 +85: Performance: 420.561 0.057 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -92203,13 +92221,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 198.6 +85: Time: 0.008 0.004 196.7 85: (ns/day) (hour/ns) -85: Performance: 283.142 0.085 +85: Performance: 376.887 0.064 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -92265,13 +92283,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 43 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.018 0.009 199.2 +85: Time: 0.005 0.003 197.5 85: (ns/day) (hour/ns) -85: Performance: 164.949 0.145 +85: Performance: 539.527 0.044 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -92328,13 +92346,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.006 198.9 +85: Time: 0.007 0.004 197.9 85: (ns/day) (hour/ns) -85: Performance: 232.366 0.103 +85: Performance: 419.388 0.057 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 85: @@ -92391,13 +92409,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 198.9 +85: Time: 0.008 0.004 197.7 85: (ns/day) (hour/ns) -85: Performance: 241.791 0.099 +85: Performance: 367.347 0.065 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 85: @@ -92454,16 +92472,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.006 198.9 +85: Time: 0.007 0.003 197.9 85: (ns/day) (hour/ns) -85: Performance: 226.027 0.106 +85: Performance: 429.429 0.056 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (67 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (50 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -92518,13 +92536,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 43 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 198.7 +85: Time: 0.008 0.004 196.8 85: (ns/day) (hour/ns) -85: Performance: 236.346 0.102 +85: Performance: 368.390 0.065 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -92578,13 +92596,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 42 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.006 198.6 +85: Time: 0.006 0.003 197.6 85: (ns/day) (hour/ns) -85: Performance: 263.990 0.091 +85: Performance: 474.878 0.051 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -92640,13 +92658,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 43 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 198.5 +85: Time: 0.006 0.003 197.2 85: (ns/day) (hour/ns) -85: Performance: 297.204 0.081 +85: Performance: 520.848 0.046 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -92703,13 +92721,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 198.9 +85: Time: 0.007 0.004 197.8 85: (ns/day) (hour/ns) -85: Performance: 222.292 0.108 +85: Performance: 406.788 0.059 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 85: @@ -92766,13 +92784,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.046 0.023 199.6 +85: Time: 0.007 0.004 198.0 85: (ns/day) (hour/ns) -85: Performance: 63.635 0.377 +85: Performance: 393.321 0.061 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 85: @@ -92829,16 +92847,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 199.0 +85: Time: 0.007 0.003 197.8 85: (ns/day) (hour/ns) -85: Performance: 202.758 0.118 +85: Performance: 422.740 0.057 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (81 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (50 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -92885,13 +92903,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 43 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 198.8 +85: Time: 0.008 0.004 196.7 85: (ns/day) (hour/ns) -85: Performance: 221.931 0.108 +85: Performance: 372.253 0.064 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -92937,13 +92955,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 42 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.006 198.7 +85: Time: 0.007 0.003 197.6 85: (ns/day) (hour/ns) -85: Performance: 263.110 0.091 +85: Performance: 435.732 0.055 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -92991,13 +93009,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 43 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 198.6 +85: Time: 0.006 0.003 197.3 85: (ns/day) (hour/ns) -85: Performance: 287.858 0.083 +85: Performance: 510.236 0.047 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -93046,13 +93064,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 198.9 +85: Time: 0.008 0.004 197.8 85: (ns/day) (hour/ns) -85: Performance: 220.747 0.109 +85: Performance: 370.674 0.065 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 85: @@ -93101,13 +93119,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.017 0.009 199.1 +85: Time: 0.007 0.004 197.9 85: (ns/day) (hour/ns) -85: Performance: 172.433 0.139 +85: Performance: 397.061 0.060 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 85: @@ -93156,16 +93174,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 198.9 +85: Time: 0.008 0.004 198.1 85: (ns/day) (hour/ns) -85: Performance: 216.762 0.111 +85: Performance: 360.595 0.067 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (66 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (50 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -93212,13 +93230,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 42 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 198.9 +85: Time: 0.007 0.004 198.0 85: (ns/day) (hour/ns) -85: Performance: 217.439 0.110 +85: Performance: 389.529 0.062 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -93264,13 +93282,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 43 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.006 198.7 +85: Time: 0.007 0.004 196.9 85: (ns/day) (hour/ns) -85: Performance: 254.019 0.094 +85: Performance: 408.419 0.059 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -93318,13 +93336,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.006 198.2 +85: Time: 0.008 0.004 196.4 85: (ns/day) (hour/ns) -85: Performance: 262.220 0.092 +85: Performance: 366.702 0.065 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -93373,13 +93391,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.007 198.0 +85: Time: 0.010 0.005 196.1 85: (ns/day) (hour/ns) -85: Performance: 197.256 0.122 +85: Performance: 292.422 0.082 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 85: @@ -93428,13 +93446,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 198.2 +85: Time: 0.010 0.005 196.0 85: (ns/day) (hour/ns) -85: Performance: 215.783 0.111 +85: Performance: 290.519 0.083 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 85: @@ -93483,16 +93501,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 198.2 +85: Time: 0.009 0.005 195.4 85: (ns/day) (hour/ns) -85: Performance: 215.484 0.111 +85: Performance: 325.621 0.074 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (73 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (58 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -93546,15 +93564,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.3%. -85: The balanceable part of the MD step is 61%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.0%. +85: Average load imbalance: 1.3%. +85: The balanceable part of the MD step is 57%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.7%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 198.2 +85: Time: 0.010 0.005 194.9 85: (ns/day) (hour/ns) -85: Performance: 178.199 0.135 +85: Performance: 276.868 0.087 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -93607,15 +93625,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.2%. -85: The balanceable part of the MD step is 57%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.7%. +85: Average load imbalance: 2.6%. +85: The balanceable part of the MD step is 53%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.4%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.006 195.6 +85: Time: 0.008 0.004 194.5 85: (ns/day) (hour/ns) -85: Performance: 254.607 0.094 +85: Performance: 365.029 0.066 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -93678,16 +93696,16 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 6.3%. -85: The balanceable part of the MD step is 50%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 3.2%. +85: Average load imbalance: 5.9%. +85: The balanceable part of the MD step is 44%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.6%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.006 195.9 +85: Time: 0.008 0.004 194.2 85: (ns/day) (hour/ns) -85: Performance: 229.894 0.104 +85: Performance: 342.798 0.070 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -93750,17 +93768,16 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 6.2%. -85: The balanceable part of the MD step is 46%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.9%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 0.6%. +85: The balanceable part of the MD step is 44%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.3%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.020 0.010 198.3 +85: Time: 0.013 0.006 195.9 85: (ns/day) (hour/ns) -85: Performance: 146.006 0.164 +85: Performance: 227.290 0.106 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 85: @@ -93824,16 +93841,16 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 6.7%. -85: The balanceable part of the MD step is 47%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 3.2%. +85: Average load imbalance: 10.9%. +85: The balanceable part of the MD step is 45%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 4.9%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.018 0.009 197.9 +85: Time: 0.013 0.007 196.0 85: (ns/day) (hour/ns) -85: Performance: 161.562 0.149 +85: Performance: 221.155 0.109 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 85: @@ -93897,18 +93914,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.1%. -85: The balanceable part of the MD step is 49%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.5%. +85: Average load imbalance: 3.6%. +85: The balanceable part of the MD step is 44%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.6%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.017 0.009 198.2 +85: Time: 0.012 0.006 195.8 85: (ns/day) (hour/ns) -85: Performance: 167.142 0.144 +85: Performance: 231.050 0.104 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (79 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (68 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -93970,15 +93987,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.1%. -85: The balanceable part of the MD step is 59%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.2%. +85: Average load imbalance: 0.8%. +85: The balanceable part of the MD step is 55%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.5%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.023 0.011 198.7 +85: Time: 0.013 0.007 196.0 85: (ns/day) (hour/ns) -85: Performance: 128.272 0.187 +85: Performance: 215.779 0.111 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -94039,15 +94056,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.1%. -85: The balanceable part of the MD step is 57%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.8%. +85: Average load imbalance: 2.0%. +85: The balanceable part of the MD step is 45%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.9%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.060 0.030 199.1 +85: Time: 0.011 0.006 195.0 85: (ns/day) (hour/ns) -85: Performance: 48.447 0.495 +85: Performance: 263.172 0.091 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -94110,15 +94127,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.8%. -85: The balanceable part of the MD step is 53%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.5%. +85: Average load imbalance: 1.1%. +85: The balanceable part of the MD step is 50%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.6%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.216 0.108 199.8 +85: Time: 0.011 0.006 194.8 85: (ns/day) (hour/ns) -85: Performance: 13.615 1.763 +85: Performance: 255.913 0.094 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -94182,15 +94199,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.8%. -85: The balanceable part of the MD step is 51%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.4%. +85: Average load imbalance: 2.8%. +85: The balanceable part of the MD step is 48%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.4%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.017 0.009 198.0 +85: Time: 0.014 0.007 195.3 85: (ns/day) (hour/ns) -85: Performance: 170.533 0.141 +85: Performance: 208.403 0.115 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 85: @@ -94254,16 +94271,16 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 4.1%. -85: The balanceable part of the MD step is 53%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.2%. +85: Average load imbalance: 5.7%. +85: The balanceable part of the MD step is 47%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.7%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.021 0.011 198.3 +85: Time: 0.014 0.007 195.6 85: (ns/day) (hour/ns) -85: Performance: 136.855 0.175 +85: Performance: 208.399 0.115 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 85: @@ -94326,19 +94343,20 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.2%. -85: The balanceable part of the MD step is 53%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.2%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 4.3%. +85: The balanceable part of the MD step is 47%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.1%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.019 0.010 198.1 +85: Time: 0.014 0.007 194.9 85: (ns/day) (hour/ns) -85: Performance: 153.953 0.156 +85: Performance: 208.026 0.115 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (223 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (78 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -94392,15 +94410,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.9%. -85: The balanceable part of the MD step is 59%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.1%. +85: Average load imbalance: 1.7%. +85: The balanceable part of the MD step is 57%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.0%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.017 0.009 198.2 +85: Time: 0.014 0.007 195.7 85: (ns/day) (hour/ns) -85: Performance: 168.774 0.142 +85: Performance: 202.805 0.118 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -94453,15 +94471,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.0%. -85: The balanceable part of the MD step is 55%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.1%. +85: Average load imbalance: 0.4%. +85: The balanceable part of the MD step is 53%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.2%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 197.6 +85: Time: 0.012 0.006 194.9 85: (ns/day) (hour/ns) -85: Performance: 214.782 0.112 +85: Performance: 244.294 0.098 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -94516,15 +94534,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.3%. -85: The balanceable part of the MD step is 56%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.7%. +85: Average load imbalance: 3.3%. +85: The balanceable part of the MD step is 49%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.6%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 197.5 +85: Time: 0.012 0.006 195.3 85: (ns/day) (hour/ns) -85: Performance: 222.460 0.108 +85: Performance: 248.983 0.096 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -94579,17 +94597,16 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 4.8%. -85: The balanceable part of the MD step is 53%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.6%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 1.1%. +85: The balanceable part of the MD step is 48%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.5%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.019 0.009 198.2 +85: Time: 0.013 0.007 195.1 85: (ns/day) (hour/ns) -85: Performance: 156.465 0.153 +85: Performance: 222.782 0.108 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 85: @@ -94645,15 +94662,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.4%. +85: Average load imbalance: 3.5%. 85: The balanceable part of the MD step is 50%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.2%. +85: Part of the total run time spent waiting due to load imbalance: 1.8%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.008 197.8 +85: Time: 0.013 0.007 194.8 85: (ns/day) (hour/ns) -85: Performance: 191.695 0.125 +85: Performance: 224.221 0.107 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 85: @@ -94708,19 +94725,20 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.0%. -85: The balanceable part of the MD step is 54%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.1%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 4.7%. +85: The balanceable part of the MD step is 48%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.3%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.024 0.012 198.2 +85: Time: 0.013 0.007 194.9 85: (ns/day) (hour/ns) -85: Performance: 119.721 0.200 +85: Performance: 216.533 0.111 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (77 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (85 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -94768,9 +94786,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.019 0.010 198.3 +85: Time: 0.014 0.007 195.3 85: (ns/day) (hour/ns) -85: Performance: 153.157 0.157 +85: Performance: 210.327 0.114 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -94817,9 +94835,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.005 196.9 +85: Time: 0.009 0.005 193.7 85: (ns/day) (hour/ns) -85: Performance: 274.200 0.088 +85: Performance: 301.510 0.080 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -94876,9 +94894,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 196.5 +85: Time: 0.009 0.005 195.0 85: (ns/day) (hour/ns) -85: Performance: 302.027 0.079 +85: Performance: 321.584 0.075 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -94936,9 +94954,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.018 0.009 198.2 +85: Time: 0.010 0.005 195.2 85: (ns/day) (hour/ns) -85: Performance: 158.029 0.152 +85: Performance: 281.100 0.085 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 85: @@ -94996,9 +95014,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.021 0.011 198.3 +85: Time: 0.011 0.005 195.2 85: (ns/day) (hour/ns) -85: Performance: 137.213 0.175 +85: Performance: 271.183 0.089 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 85: @@ -95056,12 +95074,12 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.017 0.009 197.8 +85: Time: 0.013 0.007 195.8 85: (ns/day) (hour/ns) -85: Performance: 166.318 0.144 +85: Performance: 217.877 0.110 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (75 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (76 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -95117,9 +95135,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.021 0.011 197.7 +85: Time: 0.012 0.006 195.3 85: (ns/day) (hour/ns) -85: Performance: 138.429 0.173 +85: Performance: 239.321 0.100 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -95174,9 +95192,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.008 195.2 +85: Time: 0.011 0.006 195.1 85: (ns/day) (hour/ns) -85: Performance: 190.639 0.126 +85: Performance: 257.641 0.093 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -95233,9 +95251,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 197.4 +85: Time: 0.009 0.005 194.7 85: (ns/day) (hour/ns) -85: Performance: 205.121 0.117 +85: Performance: 303.246 0.079 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -95293,9 +95311,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.024 0.012 198.5 +85: Time: 0.011 0.006 194.9 85: (ns/day) (hour/ns) -85: Performance: 122.049 0.197 +85: Performance: 249.958 0.096 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 85: @@ -95353,9 +95371,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.019 0.009 197.1 +85: Time: 0.011 0.006 194.5 85: (ns/day) (hour/ns) -85: Performance: 156.158 0.154 +85: Performance: 263.009 0.091 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 85: @@ -95413,12 +95431,12 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.019 0.009 197.2 +85: Time: 0.013 0.007 195.7 85: (ns/day) (hour/ns) -85: Performance: 155.110 0.155 +85: Performance: 223.635 0.107 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (93 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (70 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -95466,9 +95484,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.029 0.015 198.2 +85: Time: 0.013 0.007 195.5 85: (ns/day) (hour/ns) -85: Performance: 100.141 0.240 +85: Performance: 222.316 0.108 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -95515,9 +95533,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.025 0.012 197.8 +85: Time: 0.011 0.006 195.0 85: (ns/day) (hour/ns) -85: Performance: 117.944 0.203 +85: Performance: 264.363 0.091 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -95566,9 +95584,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.026 0.013 198.6 +85: Time: 0.010 0.005 195.0 85: (ns/day) (hour/ns) -85: Performance: 113.849 0.211 +85: Performance: 280.377 0.086 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -95618,9 +95636,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.023 0.011 198.5 +85: Time: 0.012 0.006 195.4 85: (ns/day) (hour/ns) -85: Performance: 128.278 0.187 +85: Performance: 235.907 0.102 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 85: @@ -95670,9 +95688,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.018 0.009 198.1 +85: Time: 0.012 0.006 195.5 85: (ns/day) (hour/ns) -85: Performance: 161.207 0.149 +85: Performance: 245.550 0.098 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 85: @@ -95722,12 +95740,12 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.008 197.8 +85: Time: 0.011 0.006 194.4 85: (ns/day) (hour/ns) -85: Performance: 189.855 0.126 +85: Performance: 253.184 0.095 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (100 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (71 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -95775,9 +95793,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.019 0.010 198.4 +85: Time: 0.012 0.006 194.9 85: (ns/day) (hour/ns) -85: Performance: 153.686 0.156 +85: Performance: 243.180 0.099 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -95824,9 +95842,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.019 0.009 198.1 +85: Time: 0.010 0.005 194.7 85: (ns/day) (hour/ns) -85: Performance: 154.869 0.155 +85: Performance: 274.524 0.087 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -95883,9 +95901,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 197.4 +85: Time: 0.010 0.005 195.1 85: (ns/day) (hour/ns) -85: Performance: 222.396 0.108 +85: Performance: 274.261 0.088 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -95943,9 +95961,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.018 0.009 198.1 +85: Time: 0.012 0.006 194.3 85: (ns/day) (hour/ns) -85: Performance: 165.891 0.145 +85: Performance: 233.298 0.103 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 85: @@ -96003,9 +96021,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.017 0.008 197.9 +85: Time: 0.015 0.008 195.2 85: (ns/day) (hour/ns) -85: Performance: 174.516 0.138 +85: Performance: 186.917 0.128 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 85: @@ -96063,12 +96081,12 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.019 0.009 198.2 +85: Time: 0.014 0.007 196.0 85: (ns/day) (hour/ns) -85: Performance: 156.362 0.153 +85: Performance: 205.353 0.117 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (78 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (76 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -96126,9 +96144,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.017 0.008 198.0 +85: Time: 0.014 0.007 194.7 85: (ns/day) (hour/ns) -85: Performance: 174.630 0.137 +85: Performance: 204.365 0.117 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -96185,9 +96203,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 197.7 +85: Time: 0.011 0.006 194.0 85: (ns/day) (hour/ns) -85: Performance: 185.871 0.129 +85: Performance: 248.306 0.097 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -96254,9 +96272,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.008 197.7 +85: Time: 0.012 0.006 194.4 85: (ns/day) (hour/ns) -85: Performance: 190.855 0.126 +85: Performance: 234.087 0.103 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -96324,9 +96342,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.019 0.010 198.1 +85: Time: 0.014 0.007 194.8 85: (ns/day) (hour/ns) -85: Performance: 152.791 0.157 +85: Performance: 198.928 0.121 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 85: @@ -96394,9 +96412,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.025 0.013 198.5 +85: Time: 0.014 0.007 194.7 85: (ns/day) (hour/ns) -85: Performance: 116.502 0.206 +85: Performance: 208.876 0.115 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 85: @@ -96464,9 +96482,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.017 0.008 197.8 +85: Time: 0.014 0.007 195.2 85: (ns/day) (hour/ns) -85: Performance: 173.560 0.138 +85: Performance: 199.111 0.121 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (81 ms) @@ -96517,9 +96535,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.019 0.009 198.4 +85: Time: 0.014 0.007 194.6 85: (ns/day) (hour/ns) -85: Performance: 155.210 0.155 +85: Performance: 197.623 0.121 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -96566,9 +96584,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 197.6 +85: Time: 0.011 0.006 194.1 85: (ns/day) (hour/ns) -85: Performance: 206.333 0.116 +85: Performance: 260.777 0.092 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -96617,9 +96635,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 197.5 +85: Time: 0.010 0.005 193.9 85: (ns/day) (hour/ns) -85: Performance: 209.687 0.114 +85: Performance: 291.026 0.082 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -96669,9 +96687,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.017 0.009 198.0 +85: Time: 0.011 0.006 195.4 85: (ns/day) (hour/ns) -85: Performance: 172.636 0.139 +85: Performance: 252.965 0.095 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 85: @@ -96721,9 +96739,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.018 0.009 198.2 +85: Time: 0.011 0.005 195.6 85: (ns/day) (hour/ns) -85: Performance: 159.343 0.151 +85: Performance: 272.183 0.088 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 85: @@ -96773,18 +96791,18 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 198.0 +85: Time: 0.011 0.006 195.9 85: (ns/day) (hour/ns) -85: Performance: 181.351 0.132 +85: Performance: 264.568 0.091 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (77 ms) -85: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (2038 ms total) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (69 ms) +85: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (1523 ms total) 85: 85: [----------] Global test environment tear-down -85: [==========] 25 tests from 1 test suite ran. (2073 ms total) +85: [==========] 25 tests from 1 test suite ran. (1565 ms total) 85: [ PASSED ] 25 tests. -85/92 Test #85: MdrunCoordinationCouplingTests2Ranks ...... Passed 2.09 sec +85/92 Test #85: MdrunCoordinationCouplingTests2Ranks ...... Passed 1.58 sec test 86 Start 86: MdrunCoordinationConstraintsTests1Rank @@ -96851,9 +96869,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.186 0.186 100.0 +86: Time: 0.004 0.004 98.8 86: (ns/day) (hour/ns) -86: Performance: 7.912 3.033 +86: Performance: 327.395 0.073 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -96910,9 +96928,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.015 0.015 99.7 +86: Time: 0.003 0.003 98.8 86: (ns/day) (hour/ns) -86: Performance: 96.108 0.250 +86: Performance: 458.719 0.052 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -96979,9 +96997,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.052 0.053 99.8 +86: Time: 0.003 0.003 98.9 86: (ns/day) (hour/ns) -86: Performance: 27.922 0.860 +86: Performance: 465.091 0.052 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -97049,9 +97067,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.400 0.400 100.0 +86: Time: 0.004 0.004 99.1 86: (ns/day) (hour/ns) -86: Performance: 3.675 6.530 +86: Performance: 386.293 0.062 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: @@ -97119,9 +97137,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.232 0.232 100.0 +86: Time: 0.005 0.005 98.5 86: (ns/day) (hour/ns) -86: Performance: 6.339 3.786 +86: Performance: 309.081 0.078 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: @@ -97189,12 +97207,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.204 0.204 100.0 +86: Time: 0.005 0.005 98.7 86: (ns/day) (hour/ns) -86: Performance: 7.212 3.328 +86: Performance: 322.106 0.075 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (2415 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1228 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -97252,9 +97270,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.084 0.084 99.9 +86: Time: 0.005 0.005 98.8 86: (ns/day) (hour/ns) -86: Performance: 17.478 1.373 +86: Performance: 311.802 0.077 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -97311,9 +97329,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.015 0.015 99.6 +86: Time: 0.003 0.003 98.3 86: (ns/day) (hour/ns) -86: Performance: 100.424 0.239 +86: Performance: 422.624 0.057 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -97372,9 +97390,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.0 +86: Time: 0.004 0.004 98.0 86: (ns/day) (hour/ns) -86: Performance: 281.601 0.085 +86: Performance: 342.122 0.070 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -97434,9 +97452,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.1 +86: Time: 0.005 0.005 98.3 86: (ns/day) (hour/ns) -86: Performance: 238.459 0.101 +86: Performance: 278.848 0.086 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: @@ -97496,9 +97514,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.1 +86: Time: 0.005 0.005 98.6 86: (ns/day) (hour/ns) -86: Performance: 196.166 0.122 +86: Performance: 307.599 0.078 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: @@ -97558,12 +97576,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.023 0.023 99.8 +86: Time: 0.006 0.006 98.6 86: (ns/day) (hour/ns) -86: Performance: 64.943 0.370 +86: Performance: 253.023 0.095 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1442 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1347 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -97621,9 +97639,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.0 +86: Time: 0.005 0.006 98.9 86: (ns/day) (hour/ns) -86: Performance: 242.916 0.099 +86: Performance: 266.854 0.090 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -97680,9 +97698,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 98.8 +86: Time: 0.004 0.004 97.9 86: (ns/day) (hour/ns) -86: Performance: 319.915 0.075 +86: Performance: 356.970 0.067 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -97741,9 +97759,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.0 +86: Time: 0.003 0.003 98.9 86: (ns/day) (hour/ns) -86: Performance: 267.968 0.090 +86: Performance: 445.871 0.054 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -97803,9 +97821,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.0 +86: Time: 0.004 0.004 98.2 86: (ns/day) (hour/ns) -86: Performance: 202.352 0.119 +86: Performance: 352.679 0.068 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: @@ -97865,9 +97883,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.2 +86: Time: 0.004 0.004 98.7 86: (ns/day) (hour/ns) -86: Performance: 214.229 0.112 +86: Performance: 335.015 0.072 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: @@ -97927,12 +97945,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.2 +86: Time: 0.005 0.005 98.0 86: (ns/day) (hour/ns) -86: Performance: 218.756 0.110 +86: Performance: 298.348 0.080 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1327 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1332 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -97986,9 +98004,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.1 +86: Time: 0.005 0.005 98.8 86: (ns/day) (hour/ns) -86: Performance: 212.508 0.113 +86: Performance: 281.769 0.085 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -98041,9 +98059,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 98.9 +86: Time: 0.004 0.004 98.5 86: (ns/day) (hour/ns) -86: Performance: 287.261 0.084 +86: Performance: 408.988 0.059 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -98106,9 +98124,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 98.9 +86: Time: 0.004 0.004 99.1 86: (ns/day) (hour/ns) -86: Performance: 293.950 0.082 +86: Performance: 390.455 0.061 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -98172,9 +98190,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.0 +86: Time: 0.004 0.004 98.7 86: (ns/day) (hour/ns) -86: Performance: 202.332 0.119 +86: Performance: 335.471 0.072 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: @@ -98238,9 +98256,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.1 +86: Time: 0.005 0.005 98.2 86: (ns/day) (hour/ns) -86: Performance: 220.849 0.109 +86: Performance: 268.190 0.089 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: @@ -98304,12 +98322,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.1 +86: Time: 0.006 0.006 98.6 86: (ns/day) (hour/ns) -86: Performance: 238.100 0.101 +86: Performance: 257.550 0.093 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1348 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1335 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -98363,9 +98381,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.2 +86: Time: 0.006 0.006 98.7 86: (ns/day) (hour/ns) -86: Performance: 183.800 0.131 +86: Performance: 257.863 0.093 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -98418,9 +98436,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.2 +86: Time: 0.003 0.003 98.0 86: (ns/day) (hour/ns) -86: Performance: 173.895 0.138 +86: Performance: 446.776 0.054 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -98475,9 +98493,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 98.9 +86: Time: 0.003 0.003 97.7 86: (ns/day) (hour/ns) -86: Performance: 298.276 0.080 +86: Performance: 472.946 0.051 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -98533,9 +98551,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.2 +86: Time: 0.004 0.004 99.1 86: (ns/day) (hour/ns) -86: Performance: 215.120 0.112 +86: Performance: 351.974 0.068 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: @@ -98591,9 +98609,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.009 99.3 +86: Time: 0.004 0.004 99.0 86: (ns/day) (hour/ns) -86: Performance: 171.757 0.140 +86: Performance: 381.319 0.063 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: @@ -98649,12 +98667,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.018 0.018 99.5 +86: Time: 0.005 0.005 98.9 86: (ns/day) (hour/ns) -86: Performance: 82.076 0.292 +86: Performance: 304.362 0.079 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1356 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1262 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -98708,9 +98726,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.5 +86: Time: 0.005 0.005 98.7 86: (ns/day) (hour/ns) -86: Performance: 188.738 0.127 +86: Performance: 300.019 0.080 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -98763,9 +98781,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 98.9 +86: Time: 0.004 0.004 98.2 86: (ns/day) (hour/ns) -86: Performance: 231.994 0.103 +86: Performance: 406.023 0.059 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -98820,9 +98838,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 98.9 +86: Time: 0.004 0.004 98.6 86: (ns/day) (hour/ns) -86: Performance: 278.546 0.086 +86: Performance: 395.544 0.061 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -98878,9 +98896,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.4 +86: Time: 0.006 0.006 98.6 86: (ns/day) (hour/ns) -86: Performance: 222.517 0.108 +86: Performance: 258.458 0.093 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: @@ -98936,9 +98954,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.2 +86: Time: 0.005 0.005 97.7 86: (ns/day) (hour/ns) -86: Performance: 199.056 0.121 +86: Performance: 273.938 0.088 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: @@ -98994,12 +99012,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.2 +86: Time: 0.006 0.006 98.8 86: (ns/day) (hour/ns) -86: Performance: 207.763 0.116 +86: Performance: 257.141 0.093 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1343 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1320 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -99053,9 +99071,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.2 +86: Time: 0.005 0.005 98.4 86: (ns/day) (hour/ns) -86: Performance: 235.921 0.102 +86: Performance: 305.449 0.079 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -99108,9 +99126,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 98.8 +86: Time: 0.004 0.004 98.5 86: (ns/day) (hour/ns) -86: Performance: 287.047 0.084 +86: Performance: 345.035 0.070 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -99173,9 +99191,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 98.9 +86: Time: 0.004 0.004 98.6 86: (ns/day) (hour/ns) -86: Performance: 308.477 0.078 +86: Performance: 350.392 0.068 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -99239,9 +99257,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.2 +86: Time: 0.005 0.005 98.5 86: (ns/day) (hour/ns) -86: Performance: 238.091 0.101 +86: Performance: 291.778 0.082 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: @@ -99305,9 +99323,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.4 +86: Time: 0.004 0.004 98.5 86: (ns/day) (hour/ns) -86: Performance: 192.790 0.124 +86: Performance: 343.266 0.070 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: @@ -99371,12 +99389,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.3 +86: Time: 0.004 0.004 98.6 86: (ns/day) (hour/ns) -86: Performance: 210.943 0.114 +86: Performance: 335.563 0.072 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1349 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1278 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -99430,9 +99448,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.008 99.3 +86: Time: 0.004 0.004 98.5 86: (ns/day) (hour/ns) -86: Performance: 195.030 0.123 +86: Performance: 350.871 0.068 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -99485,9 +99503,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.1 +86: Time: 0.004 0.004 98.3 86: (ns/day) (hour/ns) -86: Performance: 280.652 0.086 +86: Performance: 334.270 0.072 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -99542,9 +99560,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.346 0.346 100.0 +86: Time: 0.004 0.004 98.3 86: (ns/day) (hour/ns) -86: Performance: 4.241 5.659 +86: Performance: 361.325 0.066 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -99600,9 +99618,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 98.9 +86: Time: 0.004 0.004 98.9 86: (ns/day) (hour/ns) -86: Performance: 222.798 0.108 +86: Performance: 345.054 0.070 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: @@ -99658,9 +99676,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.3 +86: Time: 0.004 0.004 98.8 86: (ns/day) (hour/ns) -86: Performance: 212.112 0.113 +86: Performance: 383.169 0.063 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: @@ -99716,12 +99734,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.2 +86: Time: 0.004 0.004 98.9 86: (ns/day) (hour/ns) -86: Performance: 239.609 0.100 +86: Performance: 339.614 0.071 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1713 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1274 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -99775,9 +99793,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.3 +86: Time: 0.005 0.005 98.9 86: (ns/day) (hour/ns) -86: Performance: 193.510 0.124 +86: Performance: 271.643 0.088 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -99830,9 +99848,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.1 +86: Time: 0.004 0.004 98.2 86: (ns/day) (hour/ns) -86: Performance: 286.526 0.084 +86: Performance: 335.727 0.071 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -99887,9 +99905,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.1 +86: Time: 0.005 0.005 98.9 86: (ns/day) (hour/ns) -86: Performance: 272.436 0.088 +86: Performance: 308.957 0.078 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -99945,9 +99963,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.3 +86: Time: 0.004 0.004 98.8 86: (ns/day) (hour/ns) -86: Performance: 207.903 0.115 +86: Performance: 365.332 0.066 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: @@ -100003,9 +100021,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.5 +86: Time: 0.004 0.004 99.2 86: (ns/day) (hour/ns) -86: Performance: 222.790 0.108 +86: Performance: 338.160 0.071 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: @@ -100061,12 +100079,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.6 +86: Time: 0.004 0.004 98.2 86: (ns/day) (hour/ns) -86: Performance: 159.333 0.151 +86: Performance: 349.121 0.069 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1320 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1278 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -100124,9 +100142,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.7 +86: Time: 0.005 0.005 99.6 86: (ns/day) (hour/ns) -86: Performance: 134.714 0.178 +86: Performance: 281.550 0.085 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -100183,9 +100201,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.7 +86: Time: 0.004 0.004 99.3 86: (ns/day) (hour/ns) -86: Performance: 177.034 0.136 +86: Performance: 357.550 0.067 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -100252,9 +100270,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.6 +86: Time: 0.005 0.005 99.3 86: (ns/day) (hour/ns) -86: Performance: 204.352 0.117 +86: Performance: 308.091 0.078 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -100322,9 +100340,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.7 +86: Time: 0.005 0.005 99.4 86: (ns/day) (hour/ns) -86: Performance: 168.083 0.143 +86: Performance: 284.659 0.084 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: @@ -100392,9 +100410,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.7 +86: Time: 0.005 0.005 99.5 86: (ns/day) (hour/ns) -86: Performance: 171.351 0.140 +86: Performance: 274.855 0.087 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: @@ -100462,12 +100480,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.7 +86: Time: 0.005 0.005 99.3 86: (ns/day) (hour/ns) -86: Performance: 158.301 0.152 +86: Performance: 291.695 0.082 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1329 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1224 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -100525,9 +100543,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.7 +86: Time: 0.006 0.007 99.2 86: (ns/day) (hour/ns) -86: Performance: 165.830 0.145 +86: Performance: 225.151 0.107 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -100584,9 +100602,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.7 +86: Time: 0.005 0.005 99.0 86: (ns/day) (hour/ns) -86: Performance: 207.030 0.116 +86: Performance: 269.174 0.089 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -100645,9 +100663,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.019 0.019 99.8 +86: Time: 0.005 0.005 99.2 86: (ns/day) (hour/ns) -86: Performance: 78.339 0.306 +86: Performance: 287.771 0.083 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -100707,9 +100725,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.6 +86: Time: 0.005 0.005 99.3 86: (ns/day) (hour/ns) -86: Performance: 176.557 0.136 +86: Performance: 285.556 0.084 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: @@ -100769,9 +100787,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 99.7 +86: Time: 0.006 0.006 99.0 86: (ns/day) (hour/ns) -86: Performance: 153.823 0.156 +86: Performance: 249.589 0.096 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: @@ -100831,12 +100849,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 99.7 +86: Time: 0.006 0.006 99.0 86: (ns/day) (hour/ns) -86: Performance: 151.660 0.158 +86: Performance: 239.927 0.100 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1338 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1413 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -100890,9 +100908,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.5 +86: Time: 0.007 0.007 99.1 86: (ns/day) (hour/ns) -86: Performance: 178.749 0.134 +86: Performance: 204.027 0.118 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -100945,9 +100963,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.044 0.044 99.9 +86: Time: 0.004 0.004 99.1 86: (ns/day) (hour/ns) -86: Performance: 33.106 0.725 +86: Performance: 344.090 0.070 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -101010,9 +101028,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.5 +86: Time: 0.004 0.004 99.2 86: (ns/day) (hour/ns) -86: Performance: 221.000 0.109 +86: Performance: 342.617 0.070 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -101076,9 +101094,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.6 +86: Time: 0.006 0.006 99.4 86: (ns/day) (hour/ns) -86: Performance: 171.204 0.140 +86: Performance: 264.881 0.091 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: @@ -101142,9 +101160,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.6 +86: Time: 0.006 0.006 98.8 86: (ns/day) (hour/ns) -86: Performance: 171.800 0.140 +86: Performance: 244.964 0.098 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: @@ -101208,12 +101226,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.5 +86: Time: 0.007 0.007 98.9 86: (ns/day) (hour/ns) -86: Performance: 181.798 0.132 +86: Performance: 219.269 0.109 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1364 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1354 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -101267,9 +101285,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.013 99.6 +86: Time: 0.006 0.006 99.0 86: (ns/day) (hour/ns) -86: Performance: 111.803 0.215 +86: Performance: 244.789 0.098 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -101322,9 +101340,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.4 +86: Time: 0.004 0.004 99.3 86: (ns/day) (hour/ns) -86: Performance: 222.123 0.108 +86: Performance: 349.161 0.069 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -101379,9 +101397,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.4 +86: Time: 0.004 0.004 99.4 86: (ns/day) (hour/ns) -86: Performance: 218.290 0.110 +86: Performance: 329.655 0.073 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -101437,9 +101455,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.6 +86: Time: 0.005 0.005 99.2 86: (ns/day) (hour/ns) -86: Performance: 160.466 0.150 +86: Performance: 300.209 0.080 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: @@ -101495,9 +101513,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.6 +86: Time: 0.006 0.006 98.6 86: (ns/day) (hour/ns) -86: Performance: 163.558 0.147 +86: Performance: 229.086 0.105 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: @@ -101553,18 +101571,18 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.5 +86: Time: 0.006 0.006 98.2 86: (ns/day) (hour/ns) -86: Performance: 175.186 0.137 +86: Performance: 247.513 0.097 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1330 ms) -86: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (18979 ms total) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1380 ms) +86: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (17032 ms total) 86: 86: [----------] Global test environment tear-down -86: [==========] 13 tests from 1 test suite ran. (19020 ms total) +86: [==========] 13 tests from 1 test suite ran. (17055 ms total) 86: [ PASSED ] 13 tests. -86/92 Test #86: MdrunCoordinationConstraintsTests1Rank .... Passed 19.04 sec +86/92 Test #86: MdrunCoordinationConstraintsTests1Rank .... Passed 17.07 sec test 87 Start 87: MdrunCoordinationConstraintsTests2Ranks @@ -101636,18 +101654,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.8%. -87: The balanceable part of the MD step is 49%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.4%. +87: Average load imbalance: 3.2%. +87: The balanceable part of the MD step is 52%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.7%. 87: 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 43 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 197.8 +87: Time: 0.013 0.006 197.7 87: (ns/day) (hour/ns) -87: Performance: 212.372 0.113 +87: Performance: 231.593 0.104 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -101709,18 +101727,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.6%. -87: The balanceable part of the MD step is 42%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.1%. +87: Average load imbalance: 2.9%. +87: The balanceable part of the MD step is 45%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.3%. 87: 87: -87: NOTE: 43 % of the run time was spent communicating energies, +87: NOTE: 44 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 197.3 +87: Time: 0.010 0.005 198.1 87: (ns/day) (hour/ns) -87: Performance: 288.566 0.083 +87: Performance: 300.195 0.080 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -101792,18 +101810,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.6%. -87: The balanceable part of the MD step is 41%, load imbalance is computed from this. +87: Average load imbalance: 2.0%. +87: The balanceable part of the MD step is 36%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.7%. 87: 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 41 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 197.8 +87: Time: 0.006 0.003 194.6 87: (ns/day) (hour/ns) -87: Performance: 233.387 0.103 +87: Performance: 485.067 0.049 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -101876,18 +101894,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 4.0%. -87: The balanceable part of the MD step is 36%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.4%. +87: Average load imbalance: 4.7%. +87: The balanceable part of the MD step is 35%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.6%. 87: 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 42 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.007 198.3 +87: Time: 0.008 0.004 195.6 87: (ns/day) (hour/ns) -87: Performance: 224.593 0.107 +87: Performance: 379.534 0.063 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: @@ -101960,18 +101978,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 4.1%. -87: The balanceable part of the MD step is 35%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.5%. +87: Average load imbalance: 1.7%. +87: The balanceable part of the MD step is 36%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 42 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.007 198.4 +87: Time: 0.008 0.004 197.3 87: (ns/day) (hour/ns) -87: Performance: 221.548 0.108 +87: Performance: 375.029 0.064 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: @@ -102044,21 +102062,21 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.3%. -87: The balanceable part of the MD step is 33%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.1%. +87: Average load imbalance: 2.4%. +87: The balanceable part of the MD step is 35%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 43 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.008 197.8 +87: Time: 0.009 0.005 195.6 87: (ns/day) (hour/ns) -87: Performance: 189.257 0.127 +87: Performance: 318.270 0.075 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1399 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1338 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -102121,18 +102139,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.8%. +87: Average load imbalance: 1.3%. 87: The balanceable part of the MD step is 49%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.4%. +87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 40 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 198.0 +87: Time: 0.008 0.004 197.1 87: (ns/day) (hour/ns) -87: Performance: 186.112 0.129 +87: Performance: 345.567 0.069 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -102194,18 +102212,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.9%. -87: The balanceable part of the MD step is 49%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.4%. +87: Average load imbalance: 2.2%. +87: The balanceable part of the MD step is 43%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.9%. 87: 87: -87: NOTE: 43 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 196.9 +87: Time: 0.028 0.014 198.8 87: (ns/day) (hour/ns) -87: Performance: 278.495 0.086 +87: Performance: 104.620 0.229 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -102269,18 +102287,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.4%. -87: The balanceable part of the MD step is 39%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.4%. +87: Average load imbalance: 1.2%. +87: The balanceable part of the MD step is 40%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 42 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.005 197.8 +87: Time: 0.007 0.004 196.1 87: (ns/day) (hour/ns) -87: Performance: 272.195 0.088 +87: Performance: 396.422 0.061 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -102344,19 +102362,19 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.8%. -87: The balanceable part of the MD step is 37%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.4%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 5.3%. +87: The balanceable part of the MD step is 40%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.1%. 87: 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 44 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.006 193.1 +87: Time: 0.010 0.005 195.1 87: (ns/day) (hour/ns) -87: Performance: 226.780 0.106 +87: Performance: 275.981 0.087 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: @@ -102421,18 +102439,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.3%. -87: The balanceable part of the MD step is 41%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.5%. +87: Average load imbalance: 3.2%. +87: The balanceable part of the MD step is 40%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.3%. 87: 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 44 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.023 0.012 198.7 +87: Time: 0.009 0.005 195.4 87: (ns/day) (hour/ns) -87: Performance: 127.293 0.189 +87: Performance: 323.850 0.074 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: @@ -102497,21 +102515,21 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 4.0%. -87: The balanceable part of the MD step is 39%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.6%. +87: Average load imbalance: 1.4%. +87: The balanceable part of the MD step is 38%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 43 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.007 197.9 +87: Time: 0.008 0.004 197.6 87: (ns/day) (hour/ns) -87: Performance: 197.756 0.121 +87: Performance: 358.988 0.067 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1410 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1395 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -102573,19 +102591,19 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.0%. -87: The balanceable part of the MD step is 47%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.4%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 4.8%. +87: The balanceable part of the MD step is 45%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.2%. 87: 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 41 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.007 197.8 +87: Time: 0.012 0.006 196.9 87: (ns/day) (hour/ns) -87: Performance: 196.893 0.122 +87: Performance: 233.732 0.103 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -102648,17 +102666,17 @@ 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 2.1%. -87: The balanceable part of the MD step is 41%, load imbalance is computed from this. +87: The balanceable part of the MD step is 43%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.9%. 87: 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 41 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.021 0.010 198.6 +87: Time: 0.009 0.004 195.9 87: (ns/day) (hour/ns) -87: Performance: 140.456 0.171 +87: Performance: 333.654 0.072 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -102722,18 +102740,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 4.5%. -87: The balanceable part of the MD step is 42%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.9%. +87: Average load imbalance: 2.4%. +87: The balanceable part of the MD step is 41%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 40 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 197.0 +87: Time: 0.007 0.003 194.1 87: (ns/day) (hour/ns) -87: Performance: 302.933 0.079 +87: Performance: 422.856 0.057 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -102798,18 +102816,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.1%. -87: The balanceable part of the MD step is 37%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. +87: Average load imbalance: 0.5%. +87: The balanceable part of the MD step is 38%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.2%. 87: 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 43 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.053 0.027 199.4 +87: Time: 0.009 0.004 195.6 87: (ns/day) (hour/ns) -87: Performance: 54.798 0.438 +87: Performance: 331.037 0.072 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: @@ -102874,18 +102892,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.1%. +87: Average load imbalance: 1.5%. 87: The balanceable part of the MD step is 38%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.2%. +87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 44 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 197.0 +87: Time: 0.010 0.005 196.2 87: (ns/day) (hour/ns) -87: Performance: 235.007 0.102 +87: Performance: 295.139 0.081 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: @@ -102950,21 +102968,21 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.4%. -87: The balanceable part of the MD step is 37%, load imbalance is computed from this. +87: Average load imbalance: 2.3%. +87: The balanceable part of the MD step is 39%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.9%. 87: 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 44 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.006 197.6 +87: Time: 0.009 0.005 197.1 87: (ns/day) (hour/ns) -87: Performance: 229.189 0.105 +87: Performance: 317.091 0.076 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1424 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1416 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -103021,9 +103039,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.393 0.197 199.9 +87: Time: 0.011 0.005 196.1 87: (ns/day) (hour/ns) -87: Performance: 7.464 3.215 +87: Performance: 272.249 0.088 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -103079,9 +103097,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.024 0.012 198.7 +87: Time: 0.008 0.004 194.3 87: (ns/day) (hour/ns) -87: Performance: 119.515 0.201 +87: Performance: 372.579 0.064 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -103147,9 +103165,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 197.6 +87: Time: 0.007 0.004 195.1 87: (ns/day) (hour/ns) -87: Performance: 289.332 0.083 +87: Performance: 392.095 0.061 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -103216,9 +103234,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 197.9 +87: Time: 0.009 0.005 195.8 87: (ns/day) (hour/ns) -87: Performance: 181.058 0.133 +87: Performance: 321.568 0.075 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: @@ -103285,9 +103303,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 197.0 +87: Time: 0.008 0.004 195.5 87: (ns/day) (hour/ns) -87: Performance: 211.693 0.113 +87: Performance: 350.522 0.068 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: @@ -103354,12 +103372,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 197.9 +87: Time: 0.010 0.005 195.7 87: (ns/day) (hour/ns) -87: Performance: 184.242 0.130 +87: Performance: 293.914 0.082 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1666 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1396 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -103416,9 +103434,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.007 197.8 +87: Time: 0.011 0.006 196.7 87: (ns/day) (hour/ns) -87: Performance: 198.010 0.121 +87: Performance: 254.712 0.094 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -103474,9 +103492,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.006 196.5 +87: Time: 0.007 0.004 195.4 87: (ns/day) (hour/ns) -87: Performance: 265.709 0.090 +87: Performance: 386.280 0.062 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -103534,9 +103552,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 197.6 +87: Time: 0.007 0.004 197.0 87: (ns/day) (hour/ns) -87: Performance: 294.512 0.081 +87: Performance: 399.157 0.060 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -103595,9 +103613,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 198.4 +87: Time: 0.007 0.004 197.3 87: (ns/day) (hour/ns) -87: Performance: 206.064 0.116 +87: Performance: 398.370 0.060 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: @@ -103656,9 +103674,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.008 197.8 +87: Time: 0.010 0.005 196.4 87: (ns/day) (hour/ns) -87: Performance: 194.940 0.123 +87: Performance: 289.903 0.083 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: @@ -103717,12 +103735,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 197.4 +87: Time: 0.008 0.004 196.1 87: (ns/day) (hour/ns) -87: Performance: 177.459 0.135 +87: Performance: 358.028 0.067 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1400 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1342 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -103779,9 +103797,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 198.5 +87: Time: 0.009 0.004 197.5 87: (ns/day) (hour/ns) -87: Performance: 201.488 0.119 +87: Performance: 328.451 0.073 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -103837,9 +103855,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 197.0 +87: Time: 0.008 0.004 197.3 87: (ns/day) (hour/ns) -87: Performance: 282.998 0.085 +87: Performance: 378.275 0.063 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -103897,9 +103915,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.005 197.6 +87: Time: 0.008 0.004 196.3 87: (ns/day) (hour/ns) -87: Performance: 267.428 0.090 +87: Performance: 372.253 0.064 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -103958,9 +103976,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.007 197.6 +87: Time: 0.011 0.006 197.0 87: (ns/day) (hour/ns) -87: Performance: 215.500 0.111 +87: Performance: 265.617 0.090 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: @@ -104019,9 +104037,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.021 0.011 198.8 +87: Time: 0.010 0.005 195.1 87: (ns/day) (hour/ns) -87: Performance: 137.816 0.174 +87: Performance: 293.355 0.082 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: @@ -104080,12 +104098,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.019 0.010 197.7 +87: Time: 0.010 0.005 195.2 87: (ns/day) (hour/ns) -87: Performance: 151.797 0.158 +87: Performance: 278.093 0.086 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1400 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1355 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -104142,9 +104160,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.007 198.6 +87: Time: 0.009 0.004 197.4 87: (ns/day) (hour/ns) -87: Performance: 222.368 0.108 +87: Performance: 329.938 0.073 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -104200,9 +104218,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.005 197.6 +87: Time: 0.008 0.004 194.5 87: (ns/day) (hour/ns) -87: Performance: 271.931 0.088 +87: Performance: 354.944 0.068 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -104268,9 +104286,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.024 0.012 199.2 +87: Time: 0.009 0.005 195.1 87: (ns/day) (hour/ns) -87: Performance: 123.901 0.194 +87: Performance: 310.490 0.077 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -104337,9 +104355,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 198.1 +87: Time: 0.009 0.005 197.6 87: (ns/day) (hour/ns) -87: Performance: 215.063 0.112 +87: Performance: 311.487 0.077 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: @@ -104406,9 +104424,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 198.7 +87: Time: 0.008 0.004 195.5 87: (ns/day) (hour/ns) -87: Performance: 212.651 0.113 +87: Performance: 380.577 0.063 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: @@ -104475,12 +104493,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 198.8 +87: Time: 0.010 0.005 197.0 87: (ns/day) (hour/ns) -87: Performance: 202.458 0.119 +87: Performance: 293.404 0.082 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1406 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1383 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -104537,9 +104555,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 198.0 +87: Time: 0.011 0.006 197.2 87: (ns/day) (hour/ns) -87: Performance: 204.855 0.117 +87: Performance: 261.491 0.092 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -104595,9 +104613,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 198.1 +87: Time: 0.008 0.004 195.3 87: (ns/day) (hour/ns) -87: Performance: 180.393 0.133 +87: Performance: 337.780 0.071 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -104655,9 +104673,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.006 198.0 +87: Time: 0.008 0.004 195.1 87: (ns/day) (hour/ns) -87: Performance: 261.713 0.092 +87: Performance: 353.296 0.068 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -104716,9 +104734,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.007 198.6 +87: Time: 0.008 0.004 196.2 87: (ns/day) (hour/ns) -87: Performance: 197.051 0.122 +87: Performance: 350.163 0.069 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: @@ -104777,9 +104795,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 197.4 +87: Time: 0.009 0.005 197.2 87: (ns/day) (hour/ns) -87: Performance: 202.272 0.119 +87: Performance: 307.545 0.078 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: @@ -104838,12 +104856,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 197.9 +87: Time: 0.013 0.007 196.9 87: (ns/day) (hour/ns) -87: Performance: 178.024 0.135 +87: Performance: 221.425 0.108 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1422 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1374 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -104900,9 +104918,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.008 198.1 +87: Time: 0.011 0.005 196.8 87: (ns/day) (hour/ns) -87: Performance: 192.158 0.125 +87: Performance: 267.590 0.090 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -104958,9 +104976,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 197.2 +87: Time: 0.009 0.004 195.0 87: (ns/day) (hour/ns) -87: Performance: 250.085 0.096 +87: Performance: 333.898 0.072 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -105018,9 +105036,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.006 197.1 +87: Time: 0.007 0.004 194.9 87: (ns/day) (hour/ns) -87: Performance: 258.854 0.093 +87: Performance: 409.955 0.059 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -105079,9 +105097,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 197.5 +87: Time: 0.009 0.005 196.0 87: (ns/day) (hour/ns) -87: Performance: 209.980 0.114 +87: Performance: 326.113 0.074 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: @@ -105140,9 +105158,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 198.0 +87: Time: 0.008 0.004 197.6 87: (ns/day) (hour/ns) -87: Performance: 203.270 0.118 +87: Performance: 355.723 0.067 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: @@ -105201,12 +105219,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.929 0.465 200.0 +87: Time: 0.008 0.004 197.7 87: (ns/day) (hour/ns) -87: Performance: 3.160 7.595 +87: Performance: 357.914 0.067 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1848 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1385 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -105269,15 +105287,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.0%. -87: The balanceable part of the MD step is 57%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.6%. +87: Average load imbalance: 1.2%. +87: The balanceable part of the MD step is 55%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.7%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.017 0.009 197.3 +87: Time: 0.012 0.006 196.2 87: (ns/day) (hour/ns) -87: Performance: 166.166 0.144 +87: Performance: 231.015 0.104 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -105339,15 +105357,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.0%. -87: The balanceable part of the MD step is 51%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.5%. +87: Average load imbalance: 2.3%. +87: The balanceable part of the MD step is 54%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.2%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 197.0 +87: Time: 0.010 0.005 195.0 87: (ns/day) (hour/ns) -87: Performance: 179.340 0.134 +87: Performance: 292.193 0.082 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -105419,15 +105437,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.8%. +87: Average load imbalance: 1.0%. 87: The balanceable part of the MD step is 48%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.9%. +87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 196.4 +87: Time: 0.010 0.005 194.2 87: (ns/day) (hour/ns) -87: Performance: 204.125 0.118 +87: Performance: 289.658 0.083 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -105499,16 +105517,16 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 4.4%. -87: The balanceable part of the MD step is 47%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 2.1%. +87: DLB was off during the run due to low measured imbalance. +87: Average load imbalance: 1.4%. +87: The balanceable part of the MD step is 44%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.019 0.010 197.2 +87: Time: 0.011 0.006 194.3 87: (ns/day) (hour/ns) -87: Performance: 150.317 0.160 +87: Performance: 252.029 0.095 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: @@ -105581,15 +105599,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.0%. -87: The balanceable part of the MD step is 47%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.4%. +87: Average load imbalance: 3.3%. +87: The balanceable part of the MD step is 46%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.5%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.019 0.009 197.6 +87: Time: 0.014 0.007 195.4 87: (ns/day) (hour/ns) -87: Performance: 154.719 0.155 +87: Performance: 210.532 0.114 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: @@ -105662,18 +105680,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.0%. -87: The balanceable part of the MD step is 46%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.9%. +87: Average load imbalance: 3.6%. +87: The balanceable part of the MD step is 45%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.6%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.023 0.012 197.9 +87: Time: 0.014 0.007 193.7 87: (ns/day) (hour/ns) -87: Performance: 127.156 0.189 +87: Performance: 203.970 0.118 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1407 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1361 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -105736,15 +105754,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.1%. -87: The balanceable part of the MD step is 58%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.6%. +87: Average load imbalance: 1.7%. +87: The balanceable part of the MD step is 55%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.020 0.010 196.8 +87: Time: 0.014 0.007 195.4 87: (ns/day) (hour/ns) -87: Performance: 141.144 0.170 +87: Performance: 200.887 0.119 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -105806,15 +105824,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.8%. -87: The balanceable part of the MD step is 59%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.5%. +87: Average load imbalance: 1.9%. +87: The balanceable part of the MD step is 54%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.008 196.6 +87: Time: 0.010 0.005 194.2 87: (ns/day) (hour/ns) -87: Performance: 188.394 0.127 +87: Performance: 276.272 0.087 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -105878,15 +105896,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.1%. -87: The balanceable part of the MD step is 52%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.6%. +87: Average load imbalance: 2.9%. +87: The balanceable part of the MD step is 50%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.5%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.008 196.2 +87: Time: 0.010 0.005 194.7 87: (ns/day) (hour/ns) -87: Performance: 187.683 0.128 +87: Performance: 284.995 0.084 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -105951,15 +105969,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.7%. -87: The balanceable part of the MD step is 52%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.4%. +87: Average load imbalance: 0.5%. +87: The balanceable part of the MD step is 50%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.2%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.017 0.009 196.7 +87: Time: 0.012 0.006 195.3 87: (ns/day) (hour/ns) -87: Performance: 168.776 0.142 +87: Performance: 229.937 0.104 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: @@ -106025,14 +106043,14 @@ 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 2.4%. -87: The balanceable part of the MD step is 52%, load imbalance is computed from this. +87: The balanceable part of the MD step is 51%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 1.2%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.021 0.010 197.3 +87: Time: 0.010 0.005 194.6 87: (ns/day) (hour/ns) -87: Performance: 140.425 0.171 +87: Performance: 291.068 0.082 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: @@ -106097,18 +106115,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.2%. -87: The balanceable part of the MD step is 54%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.7%. +87: Average load imbalance: 2.9%. +87: The balanceable part of the MD step is 52%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.5%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 197.0 +87: Time: 0.010 0.005 195.3 87: (ns/day) (hour/ns) -87: Performance: 159.613 0.150 +87: Performance: 277.049 0.087 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1422 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1462 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -106165,9 +106183,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 197.2 +87: Time: 0.015 0.008 194.7 87: (ns/day) (hour/ns) -87: Performance: 162.977 0.147 +87: Performance: 186.329 0.129 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -106223,9 +106241,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.017 0.009 197.3 +87: Time: 0.012 0.006 194.2 87: (ns/day) (hour/ns) -87: Performance: 170.281 0.141 +87: Performance: 246.700 0.097 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -106291,9 +106309,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 195.9 +87: Time: 0.010 0.005 191.8 87: (ns/day) (hour/ns) -87: Performance: 206.465 0.116 +87: Performance: 272.009 0.088 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -106360,9 +106378,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.017 0.009 196.8 +87: Time: 0.009 0.005 193.5 87: (ns/day) (hour/ns) -87: Performance: 167.681 0.143 +87: Performance: 304.467 0.079 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: @@ -106429,9 +106447,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.020 0.010 197.7 +87: Time: 0.011 0.006 194.0 87: (ns/day) (hour/ns) -87: Performance: 145.179 0.165 +87: Performance: 251.478 0.095 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: @@ -106498,12 +106516,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.019 0.010 197.2 +87: Time: 0.010 0.005 192.8 87: (ns/day) (hour/ns) -87: Performance: 149.254 0.161 +87: Performance: 270.783 0.089 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1421 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1384 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -106560,9 +106578,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.026 0.013 197.8 +87: Time: 0.013 0.007 193.1 87: (ns/day) (hour/ns) -87: Performance: 111.258 0.216 +87: Performance: 211.417 0.114 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -106618,9 +106636,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.008 195.6 +87: Time: 0.012 0.006 193.9 87: (ns/day) (hour/ns) -87: Performance: 186.962 0.128 +87: Performance: 244.954 0.098 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -106678,9 +106696,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.019 0.010 197.0 +87: Time: 0.009 0.005 192.9 87: (ns/day) (hour/ns) -87: Performance: 154.360 0.155 +87: Performance: 312.467 0.077 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -106739,9 +106757,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.213 0.106 199.7 +87: Time: 0.011 0.006 194.6 87: (ns/day) (hour/ns) -87: Performance: 13.796 1.740 +87: Performance: 265.474 0.090 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: @@ -106800,9 +106818,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.020 0.010 196.7 +87: Time: 0.011 0.006 195.1 87: (ns/day) (hour/ns) -87: Performance: 142.049 0.169 +87: Performance: 266.139 0.090 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: @@ -106861,18 +106879,18 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.025 0.012 197.4 +87: Time: 0.011 0.006 194.7 87: (ns/day) (hour/ns) -87: Performance: 117.736 0.204 +87: Performance: 261.408 0.092 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1611 ms) -87: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (19242 ms total) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1418 ms) +87: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (18015 ms total) 87: 87: [----------] Global test environment tear-down -87: [==========] 13 tests from 1 test suite ran. (19274 ms total) +87: [==========] 13 tests from 1 test suite ran. (18042 ms total) 87: [ PASSED ] 13 tests. -87/92 Test #87: MdrunCoordinationConstraintsTests2Ranks ... Passed 19.29 sec +87/92 Test #87: MdrunCoordinationConstraintsTests2Ranks ... Passed 18.06 sec test 88 Start 88: MdrunFEPTests @@ -106940,9 +106958,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.087 0.044 199.8 +88: Time: 0.018 0.009 199.3 88: (ns/day) (hour/ns) -88: Performance: 33.553 0.715 +88: Performance: 161.632 0.148 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_ContinuationPreservesExpandedEnsembleState.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Overriding nsteps with value passed on the command line: 8 steps, 0.008 ps @@ -106963,10 +106981,10 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.081 0.041 199.3 +88: Time: 0.012 0.006 198.1 88: (ns/day) (hour/ns) -88: Performance: 19.039 1.261 -88: [ OK ] ExpandedEnsembleTest.ContinuationPreservesExpandedEnsembleState (111 ms) +88: Performance: 126.224 0.190 +88: [ OK ] ExpandedEnsembleTest.ContinuationPreservesExpandedEnsembleState (40 ms) 88: [ RUN ] ExpandedEnsembleTest.WeightEquilibrationReported 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_WeightEquilibrationReported_input.mdp]: @@ -107025,11 +107043,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.040 0.020 199.5 +88: Time: 0.012 0.006 199.0 88: (ns/day) (hour/ns) -88: Performance: 8.537 2.811 -88: [ OK ] ExpandedEnsembleTest.WeightEquilibrationReported (36 ms) -88: [----------] 2 tests from ExpandedEnsembleTest (148 ms total) +88: Performance: 28.537 0.841 +88: [ OK ] ExpandedEnsembleTest.WeightEquilibrationReported (20 ms) +88: [----------] 2 tests from ExpandedEnsembleTest (61 ms total) 88: 88: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s @@ -107077,7 +107095,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -1118048258 +88: Setting the LD random seed to -404751523 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -107118,12 +107136,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.062 0.031 199.5 +88: Time: 0.075 0.038 199.6 88: (ns/day) (hour/ns) -88: Performance: 58.314 0.412 +88: Performance: 48.283 0.497 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_s_energy.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 trr version: GMX_trn_file (single precision) -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (252 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (259 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp, line 148]: @@ -107169,7 +107187,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -320091789 +88: Setting the LD random seed to -164105736 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -107210,11 +107228,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.058 0.029 199.5 +88: Time: 0.050 0.025 199.6 88: (ns/day) (hour/ns) -88: Performance: 62.035 0.387 +88: Performance: 72.656 0.330 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (115 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (114 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp, line 147]: @@ -107268,7 +107286,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -275887105 +88: Setting the LD random seed to 1602092533 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -107309,11 +107327,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.067 0.033 199.6 +88: Time: 0.039 0.019 199.5 88: (ns/day) (hour/ns) -88: Performance: 54.434 0.441 +88: Performance: 93.797 0.256 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (119 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (105 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/grompp.mdp, line 147]: @@ -107352,7 +107370,7 @@ 88: neutralize your system with counter ions, possibly in combination with a 88: physiological salt concentration. 88: -88: Setting the LD random seed to -318900619 +88: Setting the LD random seed to -138436609 88: 88: Generated 171 of the 171 non-bonded parameter combinations 88: @@ -107439,11 +107457,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.057 0.029 199.5 +88: Time: 0.045 0.023 199.6 88: (ns/day) (hour/ns) -88: Performance: 63.337 0.379 +88: Performance: 80.553 0.298 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (205 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (197 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp, line 147]: @@ -107482,7 +107500,7 @@ 88: neutralize your system with counter ions, possibly in combination with a 88: physiological salt concentration. 88: -88: Setting the LD random seed to 2140929903 +88: Setting the LD random seed to -119801985 88: 88: Generated 190 of the 190 non-bonded parameter combinations 88: @@ -107573,11 +107591,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.052 0.026 199.6 +88: Time: 0.043 0.021 199.6 88: (ns/day) (hour/ns) -88: Performance: 69.285 0.346 +88: Performance: 85.041 0.282 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (43 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (37 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp, line 171]: @@ -107628,7 +107646,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 100 steps, 0.1 ps. -88: Setting the LD random seed to -1250701433 +88: Setting the LD random seed to -1189114773 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -107669,11 +107687,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.223 0.112 199.9 +88: Time: 0.209 0.104 199.9 88: (ns/day) (hour/ns) -88: Performance: 78.087 0.307 +88: Performance: 83.525 0.287 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (201 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (191 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/relative/grompp.mdp]: @@ -107774,7 +107792,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -688398609 +88: Setting the LD random seed to -673469441 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -107813,11 +107831,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.083 0.041 199.6 +88: Time: 0.087 0.044 199.6 88: (ns/day) (hour/ns) -88: Performance: 43.790 0.548 +88: Performance: 41.466 0.579 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (126 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (132 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]: @@ -107924,7 +107942,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -1073958914 +88: Setting the LD random seed to -1657037105 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -107963,9 +107981,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.088 0.044 199.8 +88: Time: 0.075 0.037 199.5 88: (ns/day) (hour/ns) -88: Performance: 41.047 0.585 +88: Performance: 48.426 0.496 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_s_energy.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (129 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s @@ -108008,7 +108026,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -672805 +88: Setting the LD random seed to 1542586339 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -108047,11 +108065,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.037 0.019 198.9 +88: Time: 0.028 0.014 198.8 88: (ns/day) (hour/ns) -88: Performance: 97.259 0.247 +88: Performance: 126.908 0.189 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (102 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (100 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/simtemp/grompp.mdp]: @@ -108090,11 +108108,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.018 0.009 198.6 +88: Time: 0.019 0.009 198.1 88: (ns/day) (hour/ns) -88: Performance: 199.453 0.120 +88: Performance: 193.470 0.124 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Setting the LD random seed to -630777857 +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Setting the LD random seed to -235438263 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -108129,7 +108147,7 @@ 88: Estimate for the relative computational load of the PME mesh part: 0.88 88: 88: This run will generate roughly 0 Mb of data -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (92 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (96 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp]: @@ -108178,7 +108196,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -1074004039 +88: Setting the LD random seed to -1359481097 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -108217,11 +108235,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.064 0.032 199.7 +88: Time: 0.054 0.027 199.5 88: (ns/day) (hour/ns) -88: Performance: 56.624 0.424 +88: Performance: 67.308 0.357 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (117 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (115 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]: @@ -108270,7 +108288,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -1811964547 +88: Setting the LD random seed to -571043906 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -108309,17 +108327,17 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.036 0.018 199.5 +88: Time: 0.032 0.016 199.5 88: (ns/day) (hour/ns) -88: Performance: 99.776 0.241 +88: Performance: 112.541 0.213 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (101 ms) -88: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (1608 ms total) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (104 ms) +88: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (1585 ms total) 88: 88: [----------] Global test environment tear-down -88: [==========] 14 tests from 2 test suites ran. (1809 ms total) +88: [==========] 14 tests from 2 test suites ran. (1695 ms total) 88: [ PASSED ] 14 tests. -88/92 Test #88: MdrunFEPTests ............................. Passed 1.82 sec +88/92 Test #88: MdrunFEPTests ............................. Passed 1.71 sec test 89 Start 89: MdrunPullTests @@ -108378,12 +108396,15 @@ 89: 89: Writing final coordinates. 89: +89: NOTE: 12 % of the run time was spent in pair search, +89: you might want to increase nstlist (this has no effect on accuracy) +89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.037 0.018 199.5 +89: Time: 0.029 0.015 199.1 89: (ns/day) (hour/ns) -89: Performance: 98.855 0.243 +89: Performance: 123.140 0.195 89: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (243 ms) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (225 ms) 89: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/1 89: Generating 1-4 interactions: fudge = 0.5 89: Pull group 1 'r_1' has 3 atoms @@ -108433,12 +108454,15 @@ 89: 89: Writing final coordinates. 89: +89: NOTE: 11 % of the run time was spent in pair search, +89: you might want to increase nstlist (this has no effect on accuracy) +89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.049 0.025 199.5 +89: Time: 0.030 0.015 199.1 89: (ns/day) (hour/ns) -89: Performance: 73.528 0.326 +89: Performance: 121.942 0.197 89: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (254 ms) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (240 ms) 89: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/2 89: Generating 1-4 interactions: fudge = 0.5 89: Pull group 1 'r_1' has 3 atoms @@ -108491,12 +108515,15 @@ 89: 89: Writing final coordinates. 89: +89: NOTE: 11 % of the run time was spent in pair search, +89: you might want to increase nstlist (this has no effect on accuracy) +89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.042 0.021 199.4 +89: Time: 0.029 0.015 199.1 89: (ns/day) (hour/ns) -89: Performance: 86.001 0.279 +89: Performance: 122.687 0.196 89: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (256 ms) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (245 ms) 89: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/3 89: Generating 1-4 interactions: fudge = 0.5 89: Pull group 1 'r_1' has 3 atoms @@ -108548,18 +108575,21 @@ 89: 89: Writing final coordinates. 89: +89: NOTE: 11 % of the run time was spent in pair search, +89: you might want to increase nstlist (this has no effect on accuracy) +89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.068 0.034 199.7 +89: Time: 0.027 0.013 199.3 89: (ns/day) (hour/ns) -89: Performance: 53.550 0.448 +89: Performance: 134.410 0.179 89: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (266 ms) -89: [----------] 4 tests from PullTest/PullIntegrationTest (1021 ms total) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (239 ms) +89: [----------] 4 tests from PullTest/PullIntegrationTest (952 ms total) 89: 89: [----------] Global test environment tear-down -89: [==========] 4 tests from 1 test suite ran. (1051 ms total) +89: [==========] 4 tests from 1 test suite ran. (972 ms total) 89: [ PASSED ] 4 tests. -89/92 Test #89: MdrunPullTests ............................ Passed 1.06 sec +89/92 Test #89: MdrunPullTests ............................ Passed 0.99 sec test 90 Start 90: MdrunRotationTests @@ -108603,7 +108633,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to 1593563130 +90: Setting the LD random seed to -612384801 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108622,13 +108652,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.041 0.021 199.5 +90: Time: 0.020 0.010 198.9 90: (ns/day) (hour/ns) -90: Performance: 216.931 0.111 +90: Performance: 451.217 0.053 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (28 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (16 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 90: Enforced rotation: Group 0 (iso-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -108662,7 +108692,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -940572769 +90: Setting the LD random seed to -2229258 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108681,13 +108711,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.047 0.024 199.6 +90: Time: 0.009 0.004 197.7 90: (ns/day) (hour/ns) -90: Performance: 189.206 0.127 +90: Performance: 1002.136 0.024 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (29 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (10 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 90: Enforced rotation: Group 0 (pm) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -108721,7 +108751,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to 1217240062 +90: Setting the LD random seed to 1526716097 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108740,13 +108770,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.046 0.023 199.5 +90: Time: 0.009 0.004 197.6 90: (ns/day) (hour/ns) -90: Performance: 193.432 0.124 +90: Performance: 1006.848 0.024 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (29 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (10 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 90: Enforced rotation: Group 0 (pm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -108780,7 +108810,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to 2033184767 +90: Setting the LD random seed to 645906143 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108799,13 +108829,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.023 0.012 199.1 +90: Time: 0.009 0.005 197.7 90: (ns/day) (hour/ns) -90: Performance: 386.286 0.062 +90: Performance: 977.243 0.025 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (17 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (10 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 90: Enforced rotation: Group 0 (rm) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -108839,7 +108869,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to 2126396857 +90: Setting the LD random seed to 1540870522 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108858,13 +108888,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.062 0.031 199.7 +90: Time: 0.008 0.004 197.5 90: (ns/day) (hour/ns) -90: Performance: 145.533 0.165 +90: Performance: 1050.517 0.023 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (36 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (10 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 90: Enforced rotation: Group 0 (rm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -108898,7 +108928,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -1073752107 +90: Setting the LD random seed to -1711341571 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108917,13 +108947,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.016 0.008 198.7 +90: Time: 0.010 0.005 198.0 90: (ns/day) (hour/ns) -90: Performance: 556.417 0.043 +90: Performance: 859.993 0.028 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (14 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (11 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 90: Enforced rotation: Group 0 (rm2) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -108957,7 +108987,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -306251906 +90: Setting the LD random seed to -604083242 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108976,13 +109006,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.017 0.009 198.9 +90: Time: 0.009 0.004 197.7 90: (ns/day) (hour/ns) -90: Performance: 517.313 0.046 +90: Performance: 1006.848 0.024 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (14 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (10 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 90: Enforced rotation: Group 0 (rm2-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -109016,7 +109046,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -1113870539 +90: Setting the LD random seed to -889323681 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -109035,13 +109065,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.017 0.009 198.8 +90: Time: 0.011 0.005 198.2 90: (ns/day) (hour/ns) -90: Performance: 511.375 0.047 +90: Performance: 833.960 0.029 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (14 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (11 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 90: Enforced rotation: Group 0 (flex) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -109075,7 +109105,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to 717347803 +90: Setting the LD random seed to 1871708159 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -109094,13 +109124,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.018 0.009 198.9 +90: Time: 0.011 0.006 198.3 90: (ns/day) (hour/ns) -90: Performance: 486.201 0.049 +90: Performance: 779.200 0.031 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (15 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (11 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 90: Enforced rotation: Group 0 (flex-t) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -109134,7 +109164,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -116659201 +90: Setting the LD random seed to -570658834 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -109153,13 +109183,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.019 0.009 199.3 +90: Time: 0.011 0.006 198.2 90: (ns/day) (hour/ns) -90: Performance: 479.312 0.050 +90: Performance: 804.516 0.030 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (15 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (11 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 90: Enforced rotation: Group 0 (flex2) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -109193,7 +109223,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -352370689 +90: Setting the LD random seed to -16877323 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -109212,13 +109242,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.021 0.010 199.3 +90: Time: 0.011 0.005 198.1 90: (ns/day) (hour/ns) -90: Performance: 430.872 0.056 +90: Performance: 837.891 0.029 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (16 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (11 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 90: Enforced rotation: Group 0 (flex2-t) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -109252,7 +109282,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to 661125626 +90: Setting the LD random seed to -1052033 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -109271,19 +109301,19 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.031 0.016 199.6 +90: Time: 0.011 0.005 198.1 90: (ns/day) (hour/ns) -90: Performance: 288.331 0.083 +90: Performance: 839.122 0.029 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (21 ms) -90: [----------] 12 tests from RotationWorks/RotationTest (256 ms total) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (11 ms) +90: [----------] 12 tests from RotationWorks/RotationTest (137 ms total) 90: 90: [----------] Global test environment tear-down -90: [==========] 12 tests from 1 test suite ran. (289 ms total) +90: [==========] 12 tests from 1 test suite ran. (159 ms total) 90: [ PASSED ] 12 tests. -90/92 Test #90: MdrunRotationTests ........................ Passed 0.30 sec +90/92 Test #90: MdrunRotationTests ........................ Passed 0.17 sec test 91 Start 91: MdrunSimulatorComparison @@ -109367,24 +109397,24 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 4.7%. -92: The balanceable part of the MD step is 36%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 1.7%. +92: Average load imbalance: 5.9%. +92: The balanceable part of the MD step is 34%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 2.0%. 92: 92: -92: NOTE: 46 % of the run time was spent communicating energies, +92: NOTE: 45 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.017 0.008 198.9 +92: Time: 0.011 0.006 197.3 92: (ns/day) (hour/ns) -92: Performance: 93.288 0.257 +92: Performance: 136.071 0.176 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: trr version: GMX_trn_file (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (15 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (12 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: @@ -109440,23 +109470,23 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 1.2%. +92: Average load imbalance: 1.9%. 92: The balanceable part of the MD step is 36%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 0.4%. +92: Part of the total run time spent waiting due to load imbalance: 0.7%. 92: 92: -92: NOTE: 46 % of the run time was spent communicating energies, +92: NOTE: 43 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.013 0.007 197.1 +92: Time: 0.007 0.004 195.7 92: (ns/day) (hour/ns) -92: Performance: 115.617 0.208 +92: Performance: 205.209 0.117 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (12 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (9 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]: @@ -109513,23 +109543,23 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 1.4%. +92: Average load imbalance: 2.4%. 92: The balanceable part of the MD step is 35%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 0.5%. +92: Part of the total run time spent waiting due to load imbalance: 0.9%. 92: 92: -92: NOTE: 46 % of the run time was spent communicating energies, +92: NOTE: 43 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.014 0.007 197.5 +92: Time: 0.007 0.004 195.6 92: (ns/day) (hour/ns) -92: Performance: 111.787 0.215 +92: Performance: 209.634 0.114 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (12 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (9 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: @@ -109592,18 +109622,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 46 % of the run time was spent communicating energies, +92: NOTE: 44 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.012 0.006 197.3 +92: Time: 0.007 0.004 195.3 92: (ns/day) (hour/ns) -92: Performance: 128.669 0.187 +92: Performance: 218.467 0.110 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (15 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (12 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: @@ -109666,18 +109696,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 47 % of the run time was spent communicating energies, +92: NOTE: 43 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.013 0.007 198.5 +92: Time: 0.007 0.004 195.8 92: (ns/day) (hour/ns) -92: Performance: 114.418 0.210 +92: Performance: 217.905 0.110 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (15 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (12 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: @@ -109740,18 +109770,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 47 % of the run time was spent communicating energies, +92: NOTE: 44 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.013 0.006 198.4 +92: Time: 0.007 0.004 195.8 92: (ns/day) (hour/ns) -92: Performance: 120.830 0.199 +92: Performance: 211.689 0.113 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (15 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (12 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: @@ -109819,18 +109849,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 47 % of the run time was spent communicating energies, +92: NOTE: 44 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.014 0.007 197.6 +92: Time: 0.007 0.004 195.6 92: (ns/day) (hour/ns) -92: Performance: 113.575 0.211 +92: Performance: 210.263 0.114 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (15 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (12 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: @@ -109898,18 +109928,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 46 % of the run time was spent communicating energies, +92: NOTE: 44 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.012 0.006 197.4 +92: Time: 0.008 0.004 196.0 92: (ns/day) (hour/ns) -92: Performance: 129.293 0.186 +92: Performance: 201.147 0.119 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (14 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (12 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: @@ -109977,18 +110007,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 46 % of the run time was spent communicating energies, +92: NOTE: 43 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.012 0.006 197.4 +92: Time: 0.007 0.004 195.6 92: (ns/day) (hour/ns) -92: Performance: 128.138 0.187 +92: Performance: 221.336 0.108 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (15 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (12 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]: @@ -110045,23 +110075,23 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 1.4%. +92: Average load imbalance: 1.2%. 92: The balanceable part of the MD step is 36%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 0.5%. +92: Part of the total run time spent waiting due to load imbalance: 0.4%. 92: 92: -92: NOTE: 45 % of the run time was spent communicating energies, +92: NOTE: 42 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.012 0.006 197.6 +92: Time: 0.007 0.004 195.4 92: (ns/day) (hour/ns) -92: Performance: 129.883 0.185 +92: Performance: 216.927 0.111 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (11 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (9 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]: @@ -110117,23 +110147,23 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 0.2%. -92: The balanceable part of the MD step is 40%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 0.1%. +92: Average load imbalance: 1.6%. +92: The balanceable part of the MD step is 39%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 0.6%. 92: 92: -92: NOTE: 46 % of the run time was spent communicating energies, +92: NOTE: 43 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.013 0.007 198.4 +92: Time: 0.007 0.004 195.7 92: (ns/day) (hour/ns) -92: Performance: 118.415 0.203 +92: Performance: 203.830 0.118 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (12 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (9 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 @@ -110198,18 +110228,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 47 % of the run time was spent communicating energies, +92: NOTE: 44 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.016 0.008 198.7 +92: Time: 0.007 0.004 197.3 92: (ns/day) (hour/ns) -92: Performance: 97.724 0.246 +92: Performance: 212.274 0.113 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (16 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (12 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: @@ -110272,18 +110302,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 46 % of the run time was spent communicating energies, +92: NOTE: 44 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.013 0.007 197.7 +92: Time: 0.007 0.004 196.0 92: (ns/day) (hour/ns) -92: Performance: 116.390 0.206 +92: Performance: 205.016 0.117 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (15 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (13 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 @@ -110348,18 +110378,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 46 % of the run time was spent communicating energies, +92: NOTE: 43 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.012 0.006 197.3 +92: Time: 0.008 0.004 196.0 92: (ns/day) (hour/ns) -92: Performance: 125.158 0.192 +92: Performance: 190.374 0.126 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (15 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (13 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: @@ -110422,18 +110452,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 47 % of the run time was spent communicating energies, +92: NOTE: 43 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.016 0.008 198.7 +92: Time: 0.007 0.004 195.9 92: (ns/day) (hour/ns) -92: Performance: 98.902 0.243 +92: Performance: 208.542 0.115 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (16 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (12 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 @@ -110498,18 +110528,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 48 % of the run time was spent communicating energies, +92: NOTE: 43 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.019 0.009 199.0 +92: Time: 0.007 0.003 195.7 92: (ns/day) (hour/ns) -92: Performance: 83.539 0.287 +92: Performance: 229.828 0.104 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (18 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (12 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: @@ -110572,18 +110602,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 46 % of the run time was spent communicating energies, +92: NOTE: 44 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.012 0.006 198.5 +92: Time: 0.008 0.004 196.5 92: (ns/day) (hour/ns) -92: Performance: 128.575 0.187 +92: Performance: 199.944 0.120 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (15 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (13 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: @@ -110646,18 +110676,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 47 % of the run time was spent communicating energies, +92: NOTE: 44 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.014 0.007 197.9 +92: Time: 0.007 0.004 196.2 92: (ns/day) (hour/ns) -92: Performance: 113.347 0.212 +92: Performance: 216.193 0.111 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (15 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (13 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/22 @@ -110730,18 +110760,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 46 % of the run time was spent communicating energies, +92: NOTE: 44 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.011 0.006 198.3 +92: Time: 0.007 0.004 195.9 92: (ns/day) (hour/ns) -92: Performance: 137.633 0.174 +92: Performance: 212.226 0.113 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (17 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (15 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: @@ -110802,18 +110832,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 46 % of the run time was spent communicating energies, +92: NOTE: 44 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.012 0.006 197.5 +92: Time: 0.008 0.004 196.5 92: (ns/day) (hour/ns) -92: Performance: 129.147 0.186 +92: Performance: 191.026 0.126 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (17 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (16 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: @@ -110874,18 +110904,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 47 % of the run time was spent communicating energies, +92: NOTE: 45 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.014 0.007 197.8 +92: Time: 0.009 0.004 196.6 92: (ns/day) (hour/ns) -92: Performance: 109.360 0.219 +92: Performance: 176.168 0.136 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (18 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (16 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/31 @@ -110898,26 +110928,26 @@ 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/34 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 (0 ms) -92: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (327 ms total) +92: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (266 ms total) 92: 92: [----------] Global test environment tear-down -92: [==========] 37 tests from 2 test suites ran. (350 ms total) +92: [==========] 37 tests from 2 test suites ran. (288 ms total) 92: [ PASSED ] 37 tests. -92/92 Test #92: MdrunVirtualSiteTests ..................... Passed 0.36 sec +92/92 Test #92: MdrunVirtualSiteTests ..................... Passed 0.30 sec 100% tests passed, 0 tests failed out of 92 Label Time Summary: -GTest = 278.28 sec*proc (90 tests) -IntegrationTest = 165.33 sec*proc (29 tests) -MpiTest = 99.86 sec*proc (21 tests) -QuickGpuTest = 72.80 sec*proc (23 tests) -SlowGpuTest = 158.58 sec*proc (14 tests) -SlowTest = 104.68 sec*proc (14 tests) -UnitTest = 8.27 sec*proc (47 tests) +GTest = 132.28 sec*proc (90 tests) +IntegrationTest = 55.05 sec*proc (29 tests) +MpiTest = 89.08 sec*proc (21 tests) +QuickGpuTest = 17.67 sec*proc (23 tests) +SlowGpuTest = 95.81 sec*proc (14 tests) +SlowTest = 72.29 sec*proc (14 tests) +UnitTest = 4.94 sec*proc (47 tests) -Total Test time (real) = 169.38 sec -/usr/bin/make -j40 -C build/basic-dp tests +Total Test time (real) = 81.01 sec +/usr/bin/make -j42 -C build/basic-dp tests make[1]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.2 -B/build/reproducible-path/gromacs-2025.2/build/basic-dp --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/make -f CMakeFiles/Makefile2 tests @@ -110930,117 +110960,117 @@ /usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/depend /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/googletest/googletest/CMakeFiles/gtest.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/googletest/googletest/CMakeFiles/gtest.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/googletest/googletest && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -Dgtest_EXPORTS -I/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -I/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/src/gtest-all.cc +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[4]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Nothing to be done for 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make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. +make[4]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 0%] Built target scanner +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build [ 0%] Built target lmfit_objlib -[ 0%] Built target energyanalysis [ 0%] Built target linearalgebra -[ 0%] Built target mdrun_objlib -[ 0%] Built target internal_rpc_xdr -[ 1%] Built target tng_io_obj -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +[ 0%] Built target mdrun_objlib +[ 0%] Built target scanner make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 0%] Built target internal_rpc_xdr +[ 1%] Built target tng_io_obj +[ 1%] Built target energyanalysis +[ 1%] Built target options [ 2%] Built target release-version-info [ 5%] Built target thread_mpi make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -[ 5%] Built target options make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 7%] Built target colvars_objlib -[ 9%] Built target pulling +[ 6%] Built target pulling +[ 9%] Built target colvars_objlib /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' @@ -111076,11 +111106,11 @@ cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' @@ -111093,15 +111123,15 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' [ 63%] Built target methane-water-integration [ 63%] Built target argon-forces-integration cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/googletest/googletest && /usr/bin/cmake -E cmake_link_script CMakeFiles/gtest.dir/link.txt --verbose=1 @@ -111163,444 +111193,474 @@ /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build.make api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/depend /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/depend /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/depend -/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend -/usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/depend -/usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/depend -/usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/depend -/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend -/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/depend -/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 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src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/depend -/usr/bin/make -f src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build.make src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/depend +/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/depend -/usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/CMakeFiles/utility-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd 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src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/depend +/usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make 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+cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests 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src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/depend -/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/depend -/usr/bin/make -f 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src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/depend -/usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/depend +/usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp 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cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/fft/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fft/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fft/tests/CMakeFiles/fft-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/depend -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/ewald/tests 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Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/depend -/usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/depend -/usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/depend +/usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests 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src/gromacs/tables/tests/CMakeFiles/table-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests/CMakeFiles/options-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" 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src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/random/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/random/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/random/tests/CMakeFiles/random-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/restraint/tests 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api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build.make api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/tables/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tables/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tables/tests/CMakeFiles/table-test.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 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'/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/compat/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/compat/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/compat/tests/CMakeFiles/compat-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/naming.cpp.o -MF CMakeFiles/testutils-test.dir/naming.cpp.o.d -o CMakeFiles/testutils-test.dir/naming.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/tests/naming.cpp +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 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src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o -MF CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/tests/testasserts_tests.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" 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src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/energyreader.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src 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+/usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build /usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build +/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -MF CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o.d -o CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/physicalnodecommunicator_mpi.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o -MF CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o.d -o CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -MF CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o.d -o CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/physicalnodecommunicator_mpi.cpp +/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -MF CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o.d -o CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/calc_verletbuf.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/densityfitting/tests/densityfitting.cpp +/usr/bin/make -f src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build.make src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build -/usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/qmmm/tests/qmmminputgenerator.cpp +/usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o -MF CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o.d -o CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/plumed/tests/plumedOptions.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build.make src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem 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'/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser 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'/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" 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'/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -MF CMakeFiles/applied_forces-test.dir/electricfield.cpp.o.d -o CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/tests/electricfield.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -isystem 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o -MF CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o.d -o CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/tests/pairlist.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/alignedallocator.cpp.o -MF CMakeFiles/utility-test.dir/alignedallocator.cpp.o.d -o CMakeFiles/utility-test.dir/alignedallocator.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/alignedallocator.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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'/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o -MF CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests/pmebsplinetest.cpp -/usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build +/usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd 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src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/build +/usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build +/usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" 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-DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o -MF CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o.d -o CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests/threadaffinitytest.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o -MF CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o.d -o CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/arrayrefwithpadding.cpp -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o -MF CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o.d -o CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests/threadaffinitytest.cpp -/usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build /usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o -MF CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o.d -o CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdspan/tests/accessor_policy.cpp -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/build cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/enerdata.cpp.o -MF CMakeFiles/mdtypes-test.dir/enerdata.cpp.o.d -o CMakeFiles/mdtypes-test.dir/enerdata.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/tests/enerdata.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o -MF CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o.d -o CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdspan/tests/accessor_policy.cpp +/usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o -MF CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o.d -o CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/tests/abstractoptionstorage.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" 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'/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build.make src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/restraint/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/restraint/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/restraint/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/timing/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/timing/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/timing/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/timing/tests/CMakeFiles/timing-test.dir/timing.cpp.o -MF CMakeFiles/timing-test.dir/timing.cpp.o.d -o CMakeFiles/timing-test.dir/timing.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/timing/tests/timing.cpp -/usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tables/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tables/tests/CMakeFiles/table-test.dir/splinetable.cpp.o -MF CMakeFiles/table-test.dir/splinetable.cpp.o.d -o CMakeFiles/table-test.dir/splinetable.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/tables/tests/splinetable.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -MF CMakeFiles/random-test.dir/exponentialdistribution.cpp.o.d -o CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/random/tests/exponentialdistribution.cpp -/usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tables/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tables/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tables/tests/CMakeFiles/table-test.dir/splinetable.cpp.o -MF CMakeFiles/table-test.dir/splinetable.cpp.o.d -o CMakeFiles/table-test.dir/splinetable.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/tables/tests/splinetable.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/taskassignment/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/taskassignment/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/tests/usergpuids.cpp +/usr/bin/make -f src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build.make src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/atoms.cpp.o -MF CMakeFiles/topology-test.dir/atoms.cpp.o.d -o CMakeFiles/topology-test.dir/atoms.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/atoms.cpp -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/timing/tests/CMakeFiles/timing-test.dir/timing.cpp.o -MF CMakeFiles/timing-test.dir/timing.cpp.o.d -o CMakeFiles/timing-test.dir/timing.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/timing/tests/timing.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd 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/build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/mp11.cpp.o -MF CMakeFiles/compat-test.dir/mp11.cpp.o.d -o CMakeFiles/compat-test.dir/mp11.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/compat/tests/mp11.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/bias.cpp.o -MF CMakeFiles/awh-test.dir/bias.cpp.o.d -o CMakeFiles/awh-test.dir/bias.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/tests/bias.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nbnxm-gpu-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/utility-mpi-test.dir/link.d "CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o" "CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 64%] Built target utility-mpi-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/mshift.cpp.o -MF CMakeFiles/pbcutil-test.dir/mshift.cpp.o.d -o CMakeFiles/pbcutil-test.dir/mshift.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/tests/mshift.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nbnxm-gpu-test.dir/link.d "CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o" "CMakeFiles/nbnxm-gpu-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-gpu-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' [ 64%] Built target nbnxm-gpu-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-mpi-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calcvir.cpp.o -MF CMakeFiles/mdlib-test.dir/calcvir.cpp.o.d -o CMakeFiles/mdlib-test.dir/calcvir.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/calcvir.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/utility-mpi-test.dir/link.d "CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o" "CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/restraintpotential-test.dir/link.d "CMakeFiles/restraintpotential-test.dir/manager.cpp.o" "CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/restraintpotential-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' [ 64%] Built target restraintpotential-test -[ 64%] Built target utility-mpi-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/timing/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/timing-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/densityfitting/tests/densityfittingamplitudelookup.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-mpi-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/extensions.cpp.o -MF CMakeFiles/mdspan-test.dir/extensions.cpp.o.d -o CMakeFiles/mdspan-test.dir/extensions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdspan/tests/extensions.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/testutils-mpi-test.dir/link.d "CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o" "CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-mpi-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' [ 64%] Built target testutils-mpi-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/exclusionblocks.cpp.o -MF CMakeFiles/topology-test.dir/exclusionblocks.cpp.o.d -o CMakeFiles/topology-test.dir/exclusionblocks.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/exclusionblocks.cpp -cd 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar.cpp.o -MF CMakeFiles/simd-test.dir/scalar.cpp.o.d -o 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'/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 64%] Built target timing-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -MF CMakeFiles/ewald-test.dir/pmegathertest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests/pmegathertest.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/densityfitting/tests/densityfittingforceprovider.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/compat-test.dir/link.d "CMakeFiles/compat-test.dir/mp11.cpp.o" "CMakeFiles/compat-test.dir/pointers.cpp.o" "CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/compat-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/applied_forces-test.dir/link.d "CMakeFiles/applied_forces-test.dir/electricfield.cpp.o" "CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/applied_forces-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/taskassignment/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/taskassignment-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/plumed_applied_forces-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/pull.cpp.o -MF CMakeFiles/pull-test.dir/pull.cpp.o.d -o CMakeFiles/pull-test.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/tests/pull.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/taskassignment-test.dir/link.d "CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o" "CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o ../CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o ../CMakeFiles/taskassignment.dir/findallgputasks.cpp.o ../CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o ../CMakeFiles/taskassignment.dir/resourcedivision.cpp.o ../CMakeFiles/taskassignment.dir/taskassignment.cpp.o ../CMakeFiles/taskassignment.dir/usergpuids.cpp.o -o ../../../../bin/taskassignment-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 64%] Built target taskassignment-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/booltype.cpp.o -MF CMakeFiles/utility-test.dir/booltype.cpp.o.d -o CMakeFiles/utility-test.dir/booltype.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/booltype.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/applied_forces-test.dir/link.d "CMakeFiles/applied_forces-test.dir/electricfield.cpp.o" 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constr.cpp.o -MF CMakeFiles/mdlib-test.dir/constr.cpp.o.d -o CMakeFiles/mdlib-test.dir/constr.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/constr.cpp -[ 64%] Built target compat-test [ 64%] Built target applied_forces-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/idef.cpp.o -MF CMakeFiles/topology-test.dir/idef.cpp.o.d -o CMakeFiles/topology-test.dir/idef.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/idef.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_applied_forces-test.dir/link.d "CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o" 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tables/tests/CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/cmake -P CMakeFiles/onlinehelp-test-shared.dir/cmake_clean_target.cmake -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong 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-isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o -MF 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/usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/pbc.cpp.o -MF CMakeFiles/pbcutil-test.dir/pbc.cpp.o.d -o 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../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 64%] Built target taskassignment-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/domdec-test.dir/link.d "CMakeFiles/domdec-test.dir/hashedmap.cpp.o" "CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o" 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/index.cpp.o -MF CMakeFiles/topology-test.dir/index.cpp.o.d -o CMakeFiles/topology-test.dir/index.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/index.cpp [ 66%] Built target domdec-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" 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/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/densityfitting/tests/densityfittingoptions.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/cmake -P CMakeFiles/nblib_test_infrastructure.dir/cmake_clean_target.cmake +/usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 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/build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/tests/bias_fep_lambda_state.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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-o CMakeFiles/utility-test.dir/bitmask32.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/bitmask32.cpp +/usr/bin/ar qc ../../../lib/libnblib_test_infrastructure.a CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o +/usr/bin/ranlib ../../../lib/libnblib_test_infrastructure.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 66%] Built target nblib_test_infrastructure +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o -MF CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o.d -o CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/bootstrap_loadstore.cpp cd 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar.cpp.o -MF CMakeFiles/simd-test.dir/scalar.cpp.o.d -o CMakeFiles/simd-test.dir/scalar.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/scalar.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/mdspan.cpp.o -MF CMakeFiles/mdspan-test.dir/mdspan.cpp.o.d -o CMakeFiles/mdspan-test.dir/mdspan.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdspan/tests/mdspan.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/colvars_applied_forces-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/fft-test.dir/link.d "CMakeFiles/fft-test.dir/fft.cpp.o" "CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fft-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' [ 66%] Built target fft-test 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/nnpot/tests/nnpotforceprovider.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/qmmm/tests/qmmmforceprovider.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tables/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tables/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o -MF CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o.d -o CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/tests/checkpointdata.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/colvars_applied_forces-test.dir/link.d "CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/colvars_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 66%] Built target colvars_applied_forces-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pbcutil-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/coordinatetransformation.cpp.o -MF 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../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 66%] Built target pbcutil-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include 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'/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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../CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -o ../../../../bin/pull-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 66%] Built target pull-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include 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+make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=1 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/usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem 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/build/reproducible-path/gromacs-2025.2/src/gromacs/hardware/tests/device_management.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/tests/kernelsetup.cpp /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/filenameoption.cpp.o -MF CMakeFiles/options-test.dir/filenameoption.cpp.o.d -o CMakeFiles/options-test.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/tests/filenameoption.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/convparm.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o -MF CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/tests/testasserts_tests.cpp /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/DependInfo.cmake "--color=" @@ -111608,27 +111668,16 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=1 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -DGMX_CP2K=0 -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/qmmm/tests/qmmmforceprovider.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/editconf.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/tests/checkpointdata.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar_math.cpp.o -MF CMakeFiles/simd-test.dir/scalar_math.cpp.o.d -o CMakeFiles/simd-test.dir/scalar_math.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/scalar_math.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/qmmm/tests/qmmm.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -MF CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o.d -o CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/random/tests/tabulatednormaldistribution.cpp /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/seed.cpp.o -MF CMakeFiles/random-test.dir/seed.cpp.o.d -o CMakeFiles/random-test.dir/seed.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/random/tests/seed.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=1 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/cmake -P CMakeFiles/nblib_test_infrastructure.dir/cmake_clean_target.cmake -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib_test_infrastructure.dir/link.txt --verbose=1 -/usr/bin/ar qc ../../../lib/libnblib_test_infrastructure.a CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o -/usr/bin/ranlib ../../../lib/libnblib_test_infrastructure.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 66%] Built target nblib_test_infrastructure -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=1 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=1 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/pointers.cpp.o -MF CMakeFiles/compat-test.dir/pointers.cpp.o.d -o CMakeFiles/compat-test.dir/pointers.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/compat/tests/pointers.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/terminationhelper.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nnpot_applied_forces-test.dir/link.d "CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nnpot_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' [ 66%] Built target nnpot_applied_forces-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxana/tests/gmx_mindist.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -MF CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o.d -o CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/random/tests/tabulatednormaldistribution.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/table-test.dir/link.d "CMakeFiles/table-test.dir/splinetable.cpp.o" "CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/table-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 66%] Built target table-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o -MF CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o.d -o CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/correlationfunctions/tests/manyautocorrelation.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/ebin.cpp.o -MF CMakeFiles/mdlib-test.dir/ebin.cpp.o.d -o CMakeFiles/mdlib-test.dir/ebin.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/ebin.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/density_fitting_applied_forces-test.dir/link.d "CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/density_fitting_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/listed_forces-test.dir/link.d "CMakeFiles/listed_forces-test.dir/bonded.cpp.o" "CMakeFiles/listed_forces-test.dir/pairs.cpp.o" "CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o" "CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/listed_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 66%] Built target density_fitting_applied_forces-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar_math.cpp.o -MF CMakeFiles/simd-test.dir/scalar_math.cpp.o.d -o CMakeFiles/simd-test.dir/scalar_math.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/scalar_math.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdspan-test.dir/link.d "CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o" "CMakeFiles/mdspan-test.dir/extents.cpp.o" "CMakeFiles/mdspan-test.dir/extensions.cpp.o" "CMakeFiles/mdspan-test.dir/layouts.cpp.o" "CMakeFiles/mdspan-test.dir/mdspan.cpp.o" "CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdspan-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +[ 66%] Built target listed_forces-test +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/densityfit.cpp.o -MF CMakeFiles/math-test.dir/densityfit.cpp.o.d -o CMakeFiles/math-test.dir/densityfit.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/densityfit.cpp +[ 66%] Built target mdspan-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd.cpp.o -MF CMakeFiles/simd-test.dir/simd.cpp.o.d -o CMakeFiles/simd-test.dir/simd.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nbnxm-test.dir/link.d "CMakeFiles/nbnxm-test.dir/exclusions.cpp.o" "CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o" "CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o" "CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o" "CMakeFiles/nbnxm-test.dir/testsystem.cpp.o" "CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 67%] Built target nbnxm-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/functions.cpp.o -MF CMakeFiles/math-test.dir/functions.cpp.o.d -o CMakeFiles/math-test.dir/functions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/functions.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/awh-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/topology-test.dir/link.d "CMakeFiles/topology-test.dir/atoms.cpp.o" "CMakeFiles/topology-test.dir/exclusionblocks.cpp.o" "CMakeFiles/topology-test.dir/idef.cpp.o" "CMakeFiles/topology-test.dir/index.cpp.o" "CMakeFiles/topology-test.dir/mtop.cpp.o" "CMakeFiles/topology-test.dir/symtab.cpp.o" "CMakeFiles/topology-test.dir/topsort.cpp.o" "CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/topology-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/ewald-test.dir/link.d "CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o" "CMakeFiles/ewald-test.dir/pmegathertest.cpp.o" "CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o" "CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o" "CMakeFiles/ewald-test.dir/pme.cpp.o" "CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o" "CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/ewald-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 68%] Built target topology-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/densityfittingforce.cpp.o -MF CMakeFiles/math-test.dir/densityfittingforce.cpp.o.d -o CMakeFiles/math-test.dir/densityfittingforce.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/densityfittingforce.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/invertmatrix.cpp.o -MF CMakeFiles/math-test.dir/invertmatrix.cpp.o.d -o CMakeFiles/math-test.dir/invertmatrix.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/invertmatrix.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/uniformintdistribution.cpp.o -MF CMakeFiles/random-test.dir/uniformintdistribution.cpp.o.d -o CMakeFiles/random-test.dir/uniformintdistribution.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/random/tests/uniformintdistribution.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/hardware-test.dir/link.d "CMakeFiles/hardware-test.dir/cpuinfo.cpp.o" "CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/device_management.cpp.o" "CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/hardware-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 70%] Built target hardware-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/matrix.cpp.o -MF CMakeFiles/math-test.dir/matrix.cpp.o.d -o CMakeFiles/math-test.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/matrix.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxana-test.dir/link.d "CMakeFiles/gmxana-test.dir/entropy.cpp.o" 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o -MF CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o.d -o CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/tests/forcebuffers.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/awh-test.dir/link.d "CMakeFiles/awh-test.dir/awh_setup.cpp.o" "CMakeFiles/awh-test.dir/bias.cpp.o" "CMakeFiles/awh-test.dir/biasgrid.cpp.o" "CMakeFiles/awh-test.dir/biassharing.cpp.o" "CMakeFiles/awh-test.dir/biasstate.cpp.o" "CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o" "CMakeFiles/awh-test.dir/friction_metric.cpp.o" "CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/awh-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 71%] Built target awh-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -MF CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o.d -o CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/energydrifttracker.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nonbonded-fep-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include 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/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/correlationfunctions/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/correlations-test.dir/link.txt --verbose=1 /usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/depend -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tables/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/table-test.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/builder.cpp.o -MF CMakeFiles/coordinateio-test.dir/builder.cpp.o.d -o CMakeFiles/coordinateio-test.dir/builder.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/tests/builder.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pbcutil-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o -MF CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests/pmesplinespreadtest.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nonbonded-fep-test.dir/link.d "CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o" "CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nonbonded-fep-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 -lm ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 66%] Built target nonbonded-fep-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/genion.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/table-test.dir/link.d "CMakeFiles/table-test.dir/splinetable.cpp.o" "CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/table-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 66%] Built target table-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/mtop.cpp.o -MF CMakeFiles/topology-test.dir/mtop.cpp.o.d -o CMakeFiles/topology-test.dir/mtop.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/mtop.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/colvars_applied_forces-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/symtab.cpp.o -MF CMakeFiles/topology-test.dir/symtab.cpp.o.d -o CMakeFiles/topology-test.dir/symtab.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/symtab.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pbcutil-test.dir/link.d "CMakeFiles/pbcutil-test.dir/com.cpp.o" 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -MF CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o.d -o CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/colvars_applied_forces-test.dir/link.d "CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/colvars_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 66%] Built target colvars_applied_forces-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/listed_forces-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/density_fitting_applied_forces-test.dir/link.d "CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o" 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-DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o -MF CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o.d -o CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/tests/outputadapters.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/listed_forces-test.dir/link.d "CMakeFiles/listed_forces-test.dir/bonded.cpp.o" "CMakeFiles/listed_forces-test.dir/pairs.cpp.o" "CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o" "CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/listed_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 66%] Built target listed_forces-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/dofit.cpp.o -MF CMakeFiles/math-test.dir/dofit.cpp.o.d -o CMakeFiles/math-test.dir/dofit.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/dofit.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd.cpp.o -MF CMakeFiles/simd-test.dir/simd.cpp.o.d -o CMakeFiles/simd-test.dir/simd.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 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Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 66%] Built target qmmm_applied_forces-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/correlationfunctions/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/correlations-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/hardware/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/hardware-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxana-test.dir/link.d "CMakeFiles/gmxana-test.dir/entropy.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o" "CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxana-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 66%] Built target gmxana-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setatoms.cpp.o -MF CMakeFiles/coordinateio-test.dir/setatoms.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setatoms.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/tests/setatoms.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp /usr/bin/make -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/DependInfo.cmake "--color=" @@ -111752,151 +111845,268 @@ /usr/bin/make -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests/energyterm.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/correlations-test.dir/link.d "CMakeFiles/correlations-test.dir/autocorr.cpp.o" "CMakeFiles/correlations-test.dir/correlationdataset.cpp.o" "CMakeFiles/correlations-test.dir/expfit.cpp.o" "CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o" "CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/correlations-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 67%] Built target correlations-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask32.cpp.o -MF CMakeFiles/utility-test.dir/bitmask32.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask32.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/bitmask32.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/testutils-test.dir/link.d "CMakeFiles/testutils-test.dir/interactivetest.cpp.o" "CMakeFiles/testutils-test.dir/naming.cpp.o" "CMakeFiles/testutils-test.dir/refdata_tests.cpp.o" "CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o" "CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o" "CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 67%] Built target testutils-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask64.cpp.o -MF CMakeFiles/utility-test.dir/bitmask64.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask64.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/bitmask64.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/hardware-test.dir/link.d "CMakeFiles/hardware-test.dir/cpuinfo.cpp.o" "CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/device_management.cpp.o" "CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/hardware-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 67%] Built target hardware-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/gpp_atomtype.cpp /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/CMakeFiles/tool-test.dir/DependInfo.cmake "--color=" 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../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx2-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 67%] Built target mdspan-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src 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/usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 67%] Built target mdrun_test_infrastructure -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx2-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx1-test.dir/link.d "CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx1-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +[ 72%] Built target pdb2gmx1-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 68%] Built target pdb2gmx1-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/cstringutil.cpp.o -MF CMakeFiles/utility-test.dir/cstringutil.cpp.o.d -o CMakeFiles/utility-test.dir/cstringutil.cpp.o -c 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/build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection/tests/CMakeFiles/selection-test.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/checkpoint.cpp.o -MF CMakeFiles/fileio-test.dir/checkpoint.cpp.o.d -o CMakeFiles/fileio-test.dir/checkpoint.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/checkpoint.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 68%] Built target pdb2gmx2-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/nbsearch.cpp.o -MF CMakeFiles/selection-test.dir/nbsearch.cpp.o.d -o CMakeFiles/selection-test.dir/nbsearch.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/tests/nbsearch.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/confio.cpp.o -MF CMakeFiles/fileio-test.dir/confio.cpp.o.d -o CMakeFiles/fileio-test.dir/confio.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/confio.cpp +/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 68%] Built target energyanalysis-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include 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../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 70%] Built target pdb2gmx3-test +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 72%] Built target mdrun_test_infrastructure +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser 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/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/energyanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/energyanalysis-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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/usr/bin/cmake -E cmake_link_script CMakeFiles/gpu_utils-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include 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../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 74%] Built target energyanalysis-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/leapfrogtestrunners.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o -MF 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+[ 74%] Built target tool-test-with-leaks +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settle.cpp.o -MF CMakeFiles/mdlib-test.dir/settle.cpp.o.d -o CMakeFiles/mdlib-test.dir/settle.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/settle.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdtypes-test.dir/link.d "CMakeFiles/mdtypes-test.dir/enerdata.cpp.o" "CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o" "CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o" "CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o" "CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o" 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/selectionoption.cpp.o -MF CMakeFiles/selection-test.dir/selectionoption.cpp.o.d -o CMakeFiles/selection-test.dir/selectionoption.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/tests/selectionoption.cpp +cd 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-isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -MF CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o.d -o CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/keyvaluetreeserializer.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/settimestep.cpp.o -MF CMakeFiles/coordinateio-test.dir/settimestep.cpp.o.d -o CMakeFiles/coordinateio-test.dir/settimestep.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/tests/settimestep.cpp +/usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build +/usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/checkpoint.cpp.o -MF CMakeFiles/fileio-test.dir/checkpoint.cpp.o.d -o CMakeFiles/fileio-test.dir/checkpoint.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/checkpoint.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/topology-test.dir/link.d "CMakeFiles/topology-test.dir/atoms.cpp.o" "CMakeFiles/topology-test.dir/exclusionblocks.cpp.o" "CMakeFiles/topology-test.dir/idef.cpp.o" "CMakeFiles/topology-test.dir/index.cpp.o" "CMakeFiles/topology-test.dir/mtop.cpp.o" "CMakeFiles/topology-test.dir/symtab.cpp.o" "CMakeFiles/topology-test.dir/topsort.cpp.o" "CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/topology-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o -MF CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o.d -o CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/plumed/tests/plumed_md_test.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o -MF CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o.d -o CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/simulationsignal.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/updategroups.cpp.o -MF CMakeFiles/mdlib-test.dir/updategroups.cpp.o.d -o CMakeFiles/mdlib-test.dir/updategroups.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/updategroups.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integration-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o -MF CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o.d -o CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/updategroupscog.cpp +/usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 71%] Built target topology-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/ewald-test.dir/link.txt --verbose=1 +/usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/cmdlinehelpwriter.cpp +/usr/bin/c++ -g -O2 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+[ 76%] Built target nblib-integration-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include 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/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/options-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/cmdlinemodulemanager.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/simd-test.dir/link.d "CMakeFiles/simd-test.dir/base.cpp.o" "CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o" "CMakeFiles/simd-test.dir/scalar.cpp.o" "CMakeFiles/simd-test.dir/scalar_util.cpp.o" "CMakeFiles/simd-test.dir/scalar_math.cpp.o" "CMakeFiles/simd-test.dir/simd.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o" "CMakeFiles/simd-test.dir/simd_integer.cpp.o" "CMakeFiles/simd-test.dir/simd_math.cpp.o" "CMakeFiles/simd-test.dir/simd_memory.cpp.o" "CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/simd4.cpp.o" "CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd4_math.cpp.o" "CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/simd-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection/tests/CMakeFiles/selection-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/depend +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o -MF CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o.d -o CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/mdgpugraph.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-integrator-test.dir/link.d "CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o" "CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integrator-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 80%] Built target nblib-integrator-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/settletestrunners_gpu.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o -MF CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o.d -o CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/plumed/tests/plumedTestUtils.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/tool-test.dir/link.d "CMakeFiles/tool-test.dir/dump.cpp.o" "CMakeFiles/tool-test.dir/helpwriting.cpp.o" "CMakeFiles/tool-test.dir/make_ndx.cpp.o" "CMakeFiles/tool-test.dir/report_methods.cpp.o" "CMakeFiles/tool-test.dir/trjconv.cpp.o" "CMakeFiles/tool-test.dir/convert-tpr.cpp.o" "CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/tool-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 80%] Built target tool-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/kernels.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/util/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-util-test.dir/link.txt --verbose=1 +/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/indexutil.cpp.o -MF CMakeFiles/selection-test.dir/indexutil.cpp.o.d -o CMakeFiles/selection-test.dir/indexutil.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/tests/indexutil.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/ewald-test.dir/link.d "CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o" "CMakeFiles/ewald-test.dir/pmegathertest.cpp.o" "CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o" "CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o" "CMakeFiles/ewald-test.dir/pme.cpp.o" "CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o" "CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/ewald-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/onlinehelp/tests/helpformat.cpp +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o -MF CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/compressed_x_output.cpp -[ 72%] Built target ewald-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o -MF CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o.d -o CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/freeenergyparameters.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/topdirs.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-util-test.dir/link.d "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 80%] Built target nblib-util-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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/build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/path.cpp.o -MF CMakeFiles/utility-test.dir/path.cpp.o.d -o CMakeFiles/utility-test.dir/path.cpp.o -c 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/range.cpp.o -MF CMakeFiles/utility-test.dir/range.cpp.o.d -o CMakeFiles/utility-test.dir/range.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/range.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/termination.cpp.o -MF CMakeFiles/mdrun-io-test.dir/termination.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/termination.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/termination.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/cmake -P CMakeFiles/analysisdata-test-shared.dir/cmake_clean_target.cmake -cd 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o -MF CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/trajectory_writing.cpp -/usr/bin/ar qc ../../../../lib/libanalysisdata-test-shared.a "CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" -/usr/bin/ranlib ../../../../lib/libanalysisdata-test-shared.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 74%] Built target analysisdata-test-shared -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/tool-test-with-leaks.dir/link.d "CMakeFiles/tool-test-with-leaks.dir/convert-tpr-with-leaks.cpp.o" "CMakeFiles/tool-test-with-leaks.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/tool-test-with-leaks ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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-isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/tngio.cpp.o -MF CMakeFiles/fileio-test.dir/tngio.cpp.o.d -o CMakeFiles/fileio-test.dir/tngio.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/tngio.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/xvgio.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/DependInfo.cmake "--color=" -[ 74%] Built target tool-test-with-leaks -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser 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/usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem 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-f src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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'/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/ewaldsurfaceterm.cpp +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/awh-test.dir/link.d "CMakeFiles/awh-test.dir/awh_setup.cpp.o" "CMakeFiles/awh-test.dir/bias.cpp.o" "CMakeFiles/awh-test.dir/biasgrid.cpp.o" "CMakeFiles/awh-test.dir/biassharing.cpp.o" "CMakeFiles/awh-test.dir/biasstate.cpp.o" "CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o" "CMakeFiles/awh-test.dir/friction_metric.cpp.o" "CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/awh-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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-DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/range.cpp.o -MF CMakeFiles/utility-test.dir/range.cpp.o.d -o CMakeFiles/utility-test.dir/range.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/range.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/scope_guard.cpp.o -MF CMakeFiles/utility-test.dir/scope_guard.cpp.o.d -o CMakeFiles/utility-test.dir/scope_guard.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/scope_guard.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrunutility-test.dir/link.d "CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o" "CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o" "CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 81%] Built target mdrunutility-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/strconvert.cpp.o -MF CMakeFiles/utility-test.dir/strconvert.cpp.o.d -o CMakeFiles/utility-test.dir/strconvert.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/strconvert.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/swapcoords.cpp.o -MF CMakeFiles/mdrun-test.dir/swapcoords.cpp.o.d -o CMakeFiles/mdrun-test.dir/swapcoords.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/swapcoords.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o -MF CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o.d -o CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/stringtoenumvalueconverter.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/coordinateio-test.dir/link.d "CMakeFiles/coordinateio-test.dir/builder.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o" "CMakeFiles/coordinateio-test.dir/register.cpp.o" "CMakeFiles/coordinateio-test.dir/requirements.cpp.o" "CMakeFiles/coordinateio-test.dir/setatoms.cpp.o" "CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o" "CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o" "CMakeFiles/coordinateio-test.dir/settimestep.cpp.o" "CMakeFiles/coordinateio-test.dir/testmodule.cpp.o" "CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/coordinateio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 81%] Built target coordinateio-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/ewaldsurfaceterm.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdlib-test.dir/link.d "CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o" "CMakeFiles/mdlib-test.dir/calcvir.cpp.o" "CMakeFiles/mdlib-test.dir/constr.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/ebin.cpp.o" "CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o" "CMakeFiles/mdlib-test.dir/energyoutput.cpp.o" "CMakeFiles/mdlib-test.dir/expanded.cpp.o" "CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o" "CMakeFiles/mdlib-test.dir/langevin.cpp.o" "CMakeFiles/mdlib-test.dir/langevintestdata.cpp.o" "CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrog.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o" "CMakeFiles/mdlib-test.dir/settle.cpp.o" "CMakeFiles/mdlib-test.dir/settletestdata.cpp.o" "CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/shake.cpp.o" "CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o" "CMakeFiles/mdlib-test.dir/updategroups.cpp.o" "CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o" "CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o" "CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o" "CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o" "CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdlib-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/shiftforces.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 84%] Built target mdlib-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" 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/build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxpreprocess-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -MF CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o.d -o CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/tabulated_bonded_interactions.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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../../../../bin/gmxpreprocess-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -[ 76%] Built target awh-test make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/langevintestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/langevintestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/langevintestdata.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/langevintestdata.cpp -[ 77%] Built target gmxpreprocess-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/cmake -P CMakeFiles/analysisdata-test-shared.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/plumed_md-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test-shared.dir/link.txt --verbose=1 /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/langevintestrunners.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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"CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" +/usr/bin/ranlib ../../../../lib/libanalysisdata-test-shared.a cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/stringutil.cpp.o -MF CMakeFiles/utility-test.dir/stringutil.cpp.o.d -o CMakeFiles/utility-test.dir/stringutil.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/stringutil.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 85%] Built target analysisdata-test-shared +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/template_mp.cpp.o -MF CMakeFiles/utility-test.dir/template_mp.cpp.o.d -o CMakeFiles/utility-test.dir/template_mp.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/template_mp.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-modules-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/textreader.cpp.o -MF CMakeFiles/utility-test.dir/textreader.cpp.o.d -o CMakeFiles/utility-test.dir/textreader.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/textreader.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_md-test.dir/link.d "CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o" "CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o" "CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/plumed_md-test ../../../../../lib/libtestutils.a ../../../../../lib/libmdrun_test_infrastructure.a -ldl ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/onlinehelp-test.dir/link.d "CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o" "CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/onlinehelp-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 85%] Built target plumed_md-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o -MF CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o.d -o CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/tpitest.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/tool-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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-DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/normalmodes.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/tool-test.dir/link.d "CMakeFiles/tool-test.dir/dump.cpp.o" "CMakeFiles/tool-test.dir/helpwriting.cpp.o" "CMakeFiles/tool-test.dir/make_ndx.cpp.o" "CMakeFiles/tool-test.dir/report_methods.cpp.o" "CMakeFiles/tool-test.dir/trjconv.cpp.o" "CMakeFiles/tool-test.dir/convert-tpr.cpp.o" "CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/tool-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-modules-test.dir/link.d "CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o" "CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o" "CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-modules-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 77%] Built target tool-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/template_mp.cpp.o -MF 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" 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/build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o -MF CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o.d -o CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/boxdeformation.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/typetraits.cpp.o -MF CMakeFiles/utility-test.dir/typetraits.cpp.o.d -o CMakeFiles/utility-test.dir/typetraits.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/typetraits.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/DependInfo.cmake "--color=" @@ -112046,8 +112256,6 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/domain_decomposition.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/mimic.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/DependInfo.cmake "--color=" @@ -112056,69 +112264,25 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" 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/build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/mimic.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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-Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/replicaexchange.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/multisimtest.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-output-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/replicaexchange.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o -MF CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o.d -o CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd4_floatingpoint.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/timecontrol.cpp.o -MF 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../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 79%] Built target mdrun-io-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/xvgio.cpp.o -MF CMakeFiles/fileio-test.dir/xvgio.cpp.o.d -o CMakeFiles/fileio-test.dir/xvgio.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/xvgio.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-tpi-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.d "CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-single-rank-algorithms-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 79%] Built target mdrun-single-rank-algorithms-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/leapfrogtestrunners.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-tpi-test.dir/link.d "CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o" "CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-tpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 79%] Built target mdrun-tpi-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/pmetest.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem 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/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o -MF CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o.d -o CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/parrinellorahman.cpp +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build make[4]: Entering directory 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+cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/periodicactions.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/replicaexchange_equivalence.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/commandline-test.dir/link.d "CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o" "CMakeFiles/commandline-test.dir/filenm.cpp.o" "CMakeFiles/commandline-test.dir/pargs.cpp.o" "CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/commandline-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-output-test.dir/link.txt --verbose=1 +[ 87%] Built target commandline-test +cd 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-output-test.dir/link.d "CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o" "CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o" "CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o" "CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o" "CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-output-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 88%] Built target mdrun-output-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make 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'/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/periodicactions.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" 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/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.txt --verbose=1 /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && 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src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.d "CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-single-rank-algorithms-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 88%] Built target mdrun-single-rank-algorithms-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" 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CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/DependInfo.cmake "--color=" @@ -112172,6 +112348,7 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/pull.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/pull.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/DependInfo.cmake "--color=" @@ -112179,21 +112356,15 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/pull_rotation.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include 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/usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/minimize-test.dir/link.d "CMakeFiles/minimize-test.dir/minimize.cpp.o" "CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/minimize-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/DependInfo.cmake "--color=" -[ 79%] Built target minimize-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/periodicactions_basic.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/simulator.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/DependInfo.cmake "--color=" @@ -112201,15 +112372,11 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/virtualsites.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/simd-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/simd-test.dir/link.d "CMakeFiles/simd-test.dir/base.cpp.o" "CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o" "CMakeFiles/simd-test.dir/scalar.cpp.o" "CMakeFiles/simd-test.dir/scalar_util.cpp.o" "CMakeFiles/simd-test.dir/scalar_math.cpp.o" "CMakeFiles/simd-test.dir/simd.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o" "CMakeFiles/simd-test.dir/simd_integer.cpp.o" "CMakeFiles/simd-test.dir/simd_math.cpp.o" "CMakeFiles/simd-test.dir/simd_memory.cpp.o" "CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/simd4.cpp.o" "CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd4_math.cpp.o" "CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/simd-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/fileio-test.dir/link.d "CMakeFiles/fileio-test.dir/checkpoint.cpp.o" "CMakeFiles/fileio-test.dir/confio.cpp.o" "CMakeFiles/fileio-test.dir/filemd5.cpp.o" "CMakeFiles/fileio-test.dir/filetypes.cpp.o" "CMakeFiles/fileio-test.dir/matio.cpp.o" "CMakeFiles/fileio-test.dir/mrcserializer.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o" "CMakeFiles/fileio-test.dir/readinp.cpp.o" "CMakeFiles/fileio-test.dir/timecontrol.cpp.o" "CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o" "CMakeFiles/fileio-test.dir/tngio.cpp.o" "CMakeFiles/fileio-test.dir/xvgio.cpp.o" "CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fileio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 80%] Built target simd-test cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser 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/usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -MF CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o.d 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/usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 80%] Built target mdrun-multisim-test /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/DependInfo.cmake "--color=" @@ -112231,27 +112391,34 @@ /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/workflow.cpp.o -MF CMakeFiles/workflow-details-test.dir/workflow.cpp.o.d -o CMakeFiles/workflow-details-test.dir/workflow.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/workflow/tests/workflow.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/version.cpp.o -MF CMakeFiles/gmxapi-test.dir/version.cpp.o.d -o CMakeFiles/gmxapi-test.dir/version.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/version.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/options-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong 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'/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 81%] Built target options-test -/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/depend +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/minimize-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-tpi-test.dir/link.txt --verbose=1 /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd 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/build/reproducible-path/gromacs-2025.2/api/nblib/tests/box.cpp -/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/integrator.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/runner.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/minimize-test.dir/link.d "CMakeFiles/minimize-test.dir/minimize.cpp.o" "CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/minimize-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 89%] Built target minimize-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/selection-test.dir/link.d "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" "CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 89%] Built target selection-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -MF CMakeFiles/nblib-setup-test.dir/interactions.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/interactions.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -MF CMakeFiles/nblib-setup-test.dir/particletype.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/particletype.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-tpi-test.dir/link.d "CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o" "CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-tpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 89%] Built target mdrun-tpi-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/topology.cpp.o -MF CMakeFiles/nblib-setup-test.dir/topology.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/topology.cpp.o -c 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-DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-pme-test.dir/link.d "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 83%] Built target mdrun-mpi-pme-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/updategroups.cpp.o -MF CMakeFiles/mdlib-test.dir/updategroups.cpp.o.d -o CMakeFiles/mdlib-test.dir/updategroups.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/updategroups.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-test.dir/link.d "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 84%] Built target mdrun-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o -MF CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o.d -o CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/updategroupscog.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/workflow-details-test.dir/link.d "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_d.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 85%] Built target workflow-details-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/constrtestrunners_gpu.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/leapfrogtestrunners_gpu.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o -MF CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o.d -o CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/mdgpugraph.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-non-integrator-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/settletestrunners_gpu.cpp -/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/CMakeFiles/nblib-integration-test.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/gmxcalculator.cpp -/usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/bondtypes.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/gmxcalculator.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-non-integrator-test.dir/link.d "CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 85%] Built target mdrun-non-integrator-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o -MF CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o.d -o CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/wholemoleculetransform.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-constraints-test.dir/link.d "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 85%] Built target mdrun-coordination-constraints-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/conversions.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-coupling-test.dir/link.d "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 85%] Built target mdrun-coordination-coupling-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/shiftforces.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/transformations.cpp -/usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/util/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/util/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/DependInfo.cmake "--color=" -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxapi-test.dir/link.d "CMakeFiles/gmxapi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi_d.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" 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-Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/setup.cpp.o -MF CMakeFiles/nblib-util-test.dir/setup.cpp.o.d -o CMakeFiles/nblib-util-test.dir/setup.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/util/tests/setup.cpp -[ 85%] Built target gmxapi-test -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o -MF 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o -MF CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o.d -o CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/plumed/tests/plumedTestUtils.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1 -/usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" 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-make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests/mdmodulesnotifier.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 85%] Built target mdrun-coordination-basic-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/cmdlinehelpwriter.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/cmdlinemodulemanager.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/utility-test.dir/link.d "CMakeFiles/utility-test.dir/alignedallocator.cpp.o" "CMakeFiles/utility-test.dir/arrayref.cpp.o" "CMakeFiles/utility-test.dir/booltype.cpp.o" "CMakeFiles/utility-test.dir/bitmask32.cpp.o" "CMakeFiles/utility-test.dir/bitmask64.cpp.o" "CMakeFiles/utility-test.dir/bitmask128.cpp.o" "CMakeFiles/utility-test.dir/cstringutil.cpp.o" "CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o" "CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o" "CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o" "CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o" "CMakeFiles/utility-test.dir/listoflists.cpp.o" "CMakeFiles/utility-test.dir/logger.cpp.o" 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'/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 87%] Built target utility-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -MF 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/usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/DependInfo.cmake "--color=" -[ 87%] Built target mdrun-simulator-comparison-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/gromacs/onlinehelp/tests/helpformat.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/virials.cpp.o -MF CMakeFiles/nblib-setup-test.dir/virials.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/virials.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/virials.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/average.cpp.o -MF CMakeFiles/analysisdata-test.dir/average.cpp.o.d -o CMakeFiles/analysisdata-test.dir/average.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests/average.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/DependInfo.cmake "--color=" @@ -112437,100 +112453,126 @@ /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/moduletest.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/util/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-util-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ 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/build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/angle.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-rotation-test.dir/link.d "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/average.cpp.o -MF CMakeFiles/analysisdata-test.dir/average.cpp.o.d -o CMakeFiles/analysisdata-test.dir/average.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests/average.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/histogram.cpp.o -MF CMakeFiles/analysisdata-test.dir/histogram.cpp.o.d -o CMakeFiles/analysisdata-test.dir/histogram.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests/histogram.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-test.dir/link.d "CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 87%] Built target mdrun-rotation-test +[ 89%] Built target mdrun-multisim-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/angle.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-integrator-test.dir/link.d "CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o" "CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integrator-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -MF CMakeFiles/analysisdata-test.dir/lifetime.cpp.o.d -o CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests/lifetime.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/workflow-details-test.dir/link.d "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_d.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 88%] Built target nblib-integrator-test +[ 90%] Built target workflow-details-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/cmdlinerunner.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/convert_trj.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/distance.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/selection-test.dir/link.d "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" "CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-util-test.dir/link.d "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 88%] Built target selection-test cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/dssp.cpp -[ 88%] Built target nblib-util-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/pargs.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-pme-test.dir/link.d "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 90%] Built target mdrun-mpi-pme-test cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/pairdist.cpp +/usr/bin/c++ -g -O2 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/usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 92%] Built target mdrun-test cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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"CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-non-integrator-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 90%] Built target mdrunutility-test +[ 92%] Built target mdrun-multisim-replex-test cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/sasa.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o 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../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include 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src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/scattering.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/surfacearea.cpp -[ 92%] Built target mdrun-fep-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-tpr-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/topologyinformation.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-integration-test.dir/link.d "CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o" "CMakeFiles/nblib-integration-test.dir/simstate.cpp.o" "CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integration-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/onlinehelp-test.dir/link.d "CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o" "CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/onlinehelp-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 92%] Built target nblib-integration-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-constraints-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trajectory.cpp -[ 92%] Built target onlinehelp-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-non-integrator-test.dir/link.d "CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 92%] Built target mdrun-non-integrator-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-coupling-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o -MF 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/usr/lib/x86_64-linux-gnu/libpthread.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 92%] Built target nblib-tpr-test cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-constraints-test.dir/link.d "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 +[ 92%] Built target mdrun-coordination-constraints-test +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time 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-Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-coupling-test.dir/link.d "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 92%] Built target mdrun-coordination-coupling-test +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-basic-test.dir/link.d "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 92%] Built target mdrun-coordination-basic-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxapi-test.dir/link.d "CMakeFiles/gmxapi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi_d.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 92%] Built target gmxapi-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-rotation-test.dir/link.d "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 92%] Built target mdrun-rotation-test +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-listed-forces-test.dir/link.d "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-listed-forces-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 92%] Built target nblib-listed-forces-test cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/math-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-mpi-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrunutility-mpi-test.dir/link.d "CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o" "CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-vsites-test.dir/link.d "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 -[ 93%] Built target mdrunutility-mpi-test /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/math-test.dir/link.d "CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o" "CMakeFiles/math-test.dir/boxmatrix.cpp.o" "CMakeFiles/math-test.dir/complex.cpp.o" "CMakeFiles/math-test.dir/coordinatetransformation.cpp.o" "CMakeFiles/math-test.dir/densityfit.cpp.o" "CMakeFiles/math-test.dir/dofit.cpp.o" "CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o" "CMakeFiles/math-test.dir/functions.cpp.o" "CMakeFiles/math-test.dir/gausstransform.cpp.o" "CMakeFiles/math-test.dir/densityfittingforce.cpp.o" "CMakeFiles/math-test.dir/invertmatrix.cpp.o" "CMakeFiles/math-test.dir/matrix.cpp.o" "CMakeFiles/math-test.dir/multidimarray.cpp.o" "CMakeFiles/math-test.dir/neldermead.cpp.o" "CMakeFiles/math-test.dir/optimization.cpp.o" "CMakeFiles/math-test.dir/paddedvector.cpp.o" "CMakeFiles/math-test.dir/vectypes.cpp.o" "CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/math-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 94%] Built target math-test +[ 92%] Built target mdrun-vsites-test +[ 93%] Built target math-test +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-simulator-comparison-test.dir/link.d "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a 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"CMakeFiles/utility-test.dir/cstringutil.cpp.o" "CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o" "CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o" "CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o" "CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o" "CMakeFiles/utility-test.dir/listoflists.cpp.o" "CMakeFiles/utility-test.dir/logger.cpp.o" "CMakeFiles/utility-test.dir/message_string_collector.cpp.o" "CMakeFiles/utility-test.dir/path.cpp.o" "CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o" "CMakeFiles/utility-test.dir/range.cpp.o" "CMakeFiles/utility-test.dir/scope_guard.cpp.o" "CMakeFiles/utility-test.dir/strconvert.cpp.o" "CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o" "CMakeFiles/utility-test.dir/stringutil.cpp.o" "CMakeFiles/utility-test.dir/template_mp.cpp.o" "CMakeFiles/utility-test.dir/textreader.cpp.o" "CMakeFiles/utility-test.dir/textwriter.cpp.o" "CMakeFiles/utility-test.dir/typetraits.cpp.o" "CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 94%] Built target utility-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-fep-test.dir/link.d "CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o" "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 96%] Built target mdrun-fep-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/analysisdata-test.dir/link.d "CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o" "CMakeFiles/analysisdata-test.dir/arraydata.cpp.o" "CMakeFiles/analysisdata-test.dir/average.cpp.o" "CMakeFiles/analysisdata-test.dir/histogram.cpp.o" "CMakeFiles/analysisdata-test.dir/lifetime.cpp.o" "CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/analysisdata-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 96%] Built target analysisdata-test /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 96%] Built target mdrun-multisim-replex-equivalence-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/plumed_md-test.dir/link.txt --verbose=1 +[ 97%] Built target mdrun-multisim-replex-equivalence-test cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_md-test.dir/link.d "CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o" "CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o" "CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/plumed_md-test ../../../../../lib/libtestutils.a ../../../../../lib/libmdrun_test_infrastructure.a -ldl ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 96%] Built target plumed_md-test /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-pull-test.dir/link.d "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 96%] Built target mdrun-pull-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/commandline-test.dir/link.d "CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o" "CMakeFiles/commandline-test.dir/filenm.cpp.o" "CMakeFiles/commandline-test.dir/pargs.cpp.o" "CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/commandline-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +[ 97%] Built target mdrun-pull-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/trajectoryanalysis-test.dir/link.d "CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/trajectoryanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 97%] Built target commandline-test +[ 98%] Built target trajectoryanalysis-test cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-setup-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-setup-test.dir/link.d "CMakeFiles/nblib-setup-test.dir/box.cpp.o" "CMakeFiles/nblib-setup-test.dir/interactions.cpp.o" "CMakeFiles/nblib-setup-test.dir/particletype.cpp.o" "CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o" "CMakeFiles/nblib-setup-test.dir/molecules.cpp.o" "CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o" "CMakeFiles/nblib-setup-test.dir/topology.cpp.o" "CMakeFiles/nblib-setup-test.dir/virials.cpp.o" "CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-setup-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 98%] Built target nblib-setup-test +[100%] Built target nblib-setup-test /usr/bin/make -f api/nblib/CMakeFiles/nblib-tests.dir/build.make api/nblib/CMakeFiles/nblib-tests.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/CMakeFiles/nblib-tests.dir/DependInfo.cmake "--color=" @@ -112539,19 +112581,7 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib-tests.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 98%] Built target nblib-tests -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/analysisdata-test.dir/link.d "CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o" "CMakeFiles/analysisdata-test.dir/arraydata.cpp.o" "CMakeFiles/analysisdata-test.dir/average.cpp.o" "CMakeFiles/analysisdata-test.dir/histogram.cpp.o" "CMakeFiles/analysisdata-test.dir/lifetime.cpp.o" "CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/analysisdata-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 98%] Built target analysisdata-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-listed-forces-test.dir/link.d "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-listed-forces-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 98%] Built target nblib-listed-forces-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/trajectoryanalysis-test.dir/link.d "CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/trajectoryanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[100%] Built target trajectoryanalysis-test +[100%] Built target nblib-tests /usr/bin/make -f CMakeFiles/tests.dir/build.make CMakeFiles/tests.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/CMakeFiles/tests.dir/DependInfo.cmake "--color=" @@ -112618,7 +112648,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -1476477217 +1: Setting the LD random seed to 2139094520 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -112643,10 +112673,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 3.278 1.639 200.0 +1: Time: 0.028 0.014 199.4 1: (ns/day) (hour/ns) -1: Performance: 0.309 77.712 -1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (2016 ms) +1: Performance: 35.442 0.677 +1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (317 ms) 1: [ RUN ] GmxApiTest.RunnerBasicMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -112679,7 +112709,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -1026 +1: Setting the LD random seed to -4456482 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -112704,10 +112734,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 3.623 1.812 200.0 +1: Time: 0.010 0.005 198.4 1: (ns/day) (hour/ns) -1: Performance: 0.279 85.883 -1: [ OK ] GmxApiTest.RunnerBasicMD (2322 ms) +1: Performance: 102.002 0.235 +1: [ OK ] GmxApiTest.RunnerBasicMD (308 ms) 1: [ RUN ] GmxApiTest.RunnerReinitialize 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -112744,7 +112774,7 @@ 1: 1: Received the remote INT/TERM signal, stopping within 200 steps 1: -1: Setting the LD random seed to -163581879 +1: Setting the LD random seed to -269877249 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -112769,9 +112799,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 2.678 1.339 200.0 +1: Time: 0.009 0.005 198.4 1: (ns/day) (hour/ns) -1: Performance: 2.647 9.068 +1: Performance: 742.881 0.032 1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 1: Changing nstlist from 10 to 25, rlist from 1.062 to 1.197 @@ -112790,10 +112820,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 2.919 1.459 200.0 +1: Time: 0.012 0.006 198.2 1: (ns/day) (hour/ns) -1: Performance: 2.428 9.883 -1: [ OK ] GmxApiTest.RunnerReinitialize (3296 ms) +1: Performance: 607.718 0.039 +1: [ OK ] GmxApiTest.RunnerReinitialize (296 ms) 1: [ RUN ] GmxApiTest.RunnerChainedMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -112826,7 +112856,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to 2143119291 +1: Setting the LD random seed to -1075315886 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -112851,9 +112881,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 3.846 1.923 200.0 +1: Time: 0.010 0.005 197.6 1: (ns/day) (hour/ns) -1: Performance: 0.263 91.175 +1: Performance: 96.767 0.248 1: trr version: GMX_trn_file (double precision) 1: 1: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) @@ -112893,11 +112923,11 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.017 0.009 199.3 +1: Time: 0.008 0.004 198.5 1: (ns/day) (hour/ns) -1: Performance: 58.477 0.410 +1: Performance: 121.802 0.197 1: -1: [ OK ] GmxApiTest.RunnerChainedMD (2284 ms) +1: [ OK ] GmxApiTest.RunnerChainedMD (300 ms) 1: [ RUN ] GmxApiTest.Status 1: [ OK ] GmxApiTest.Status (0 ms) 1: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient @@ -112932,7 +112962,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 4 steps, 0.0 ps. -1: Setting the LD random seed to -538257409 +1: Setting the LD random seed to -67131402 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -112957,9 +112987,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.039 0.019 199.0 +1: Time: 1.883 0.942 200.0 1: (ns/day) (hour/ns) -1: Performance: 43.614 0.550 +1: Performance: 0.896 26.788 1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 1: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps @@ -112978,10 +113008,10 @@ 1: 4 steps, 0.0 ps. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.021 0.011 198.6 +1: Time: 1.736 0.868 200.0 1: (ns/day) (hour/ns) -1: Performance: 31.522 0.761 -1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (969 ms) +1: Performance: 0.389 61.728 +1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (2142 ms) 1: [ RUN ] GmxApiTest.SystemConstruction 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -113000,7 +113030,7 @@ 1: 1: 1: There were 2 NOTEs -1: Setting the LD random seed to 2109028090 +1: Setting the LD random seed to -537477125 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -113021,17 +113051,17 @@ 1: Note that mdrun will redetermine rlist based on the actual pair-list setup 1: 1: This run will generate roughly 0 Mb of data -1: [ OK ] GmxApiTest.SystemConstruction (331 ms) +1: [ OK ] GmxApiTest.SystemConstruction (268 ms) 1: [ RUN ] GmxApiTest.SaneVersionComparisons 1: [ OK ] GmxApiTest.SaneVersionComparisons (0 ms) 1: [ RUN ] GmxApiTest.VersionNamed0_1_Features 1: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) -1: [----------] 9 tests from GmxApiTest (11222 ms total) +1: [----------] 9 tests from GmxApiTest (3635 ms total) 1: 1: [----------] Global test environment tear-down -1: [==========] 9 tests from 1 test suite ran. (11251 ms total) +1: [==========] 9 tests from 1 test suite ran. (3656 ms total) 1: [ PASSED ] 9 tests. - 1/92 Test #1: GmxapiExternalInterfaceTests .............. Passed 11.27 sec + 1/92 Test #1: GmxapiExternalInterfaceTests .............. Passed 3.67 sec test 2 Start 2: GmxapiInternalInterfaceTests @@ -113059,7 +113089,7 @@ 2: 2: 2: There were 2 NOTEs -2: Setting the LD random seed to 1997470559 +2: Setting the LD random seed to -402654217 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: @@ -113080,7 +113110,7 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: [ OK ] GmxApiTest.BuildApiWorkflowImpl (336 ms) +2: [ OK ] GmxApiTest.BuildApiWorkflowImpl (271 ms) 2: [ RUN ] GmxApiTest.CreateApiWorkflow 2: Generating 1-4 interactions: fudge = 0.5 2: @@ -113099,7 +113129,7 @@ 2: 2: 2: There were 2 NOTEs -2: Setting the LD random seed to -11765833 +2: Setting the LD random seed to -117442627 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: @@ -113120,13 +113150,13 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: [ OK ] GmxApiTest.CreateApiWorkflow (292 ms) -2: [----------] 2 tests from GmxApiTest (629 ms total) +2: [ OK ] GmxApiTest.CreateApiWorkflow (264 ms) +2: [----------] 2 tests from GmxApiTest (536 ms total) 2: 2: [----------] Global test environment tear-down -2: [==========] 2 tests from 1 test suite ran. (691 ms total) +2: [==========] 2 tests from 1 test suite ran. (559 ms total) 2: [ PASSED ] 2 tests. - 2/92 Test #2: GmxapiInternalInterfaceTests .............. Passed 0.71 sec + 2/92 Test #2: GmxapiInternalInterfaceTests .............. Passed 0.57 sec test 3 Start 3: NbLibListedForcesTests @@ -113151,8 +113181,8 @@ 3: [ RUN ] NBlibTest.EndToEndListedComparison 3: [ OK ] NBlibTest.EndToEndListedComparison (0 ms) 3: [ RUN ] NBlibTest.shiftForcesAreCorrect -3: [ OK ] NBlibTest.shiftForcesAreCorrect (16 ms) -3: [----------] 8 tests from NBlibTest (17 ms total) +3: [ OK ] NBlibTest.shiftForcesAreCorrect (14 ms) +3: [----------] 8 tests from NBlibTest (14 ms total) 3: 3: [----------] 1 test from Kernels 3: [ RUN ] Kernels.HarmonicScalarKernelCanCompute @@ -113290,9 +113320,9 @@ 3: [----------] 1 test from ListedTransformations (0 ms total) 3: 3: [----------] Global test environment tear-down -3: [==========] 44 tests from 22 test suites ran. (21 ms total) +3: [==========] 44 tests from 22 test suites ran. (18 ms total) 3: [ PASSED ] 44 tests. - 3/92 Test #3: NbLibListedForcesTests .................... Passed 0.04 sec + 3/92 Test #3: NbLibListedForcesTests .................... Passed 0.03 sec test 4 Start 4: NbLibSamplesTestArgon @@ -113502,7 +113532,7 @@ 7: [----------] Global test environment tear-down 7: [==========] 57 tests from 3 test suites ran. (2 ms total) 7: [ PASSED ] 57 tests. - 7/92 Test #7: NbLibSetupTests ........................... Passed 0.04 sec + 7/92 Test #7: NbLibSetupTests ........................... Passed 0.03 sec test 8 Start 8: NbLibTprTests @@ -113547,7 +113577,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.SimDBTprIsCreated (9 ms) +8: [ OK ] TprReaderTest.SimDBTprIsCreated (5 ms) 8: [ RUN ] TprReaderTest.Spc2Reads 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_Spc2Reads_input.mdp]: @@ -113593,7 +113623,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.Spc2Reads (5 ms) +8: [ OK ] TprReaderTest.Spc2Reads (3 ms) 8: [ RUN ] TprReaderTest.ArgonImportedDataIsCorrect 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_ArgonImportedDataIsCorrect_input.mdp]: @@ -113629,7 +113659,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (5 ms) +8: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (3 ms) 8: [ RUN ] TprReaderTest.FCfromTprDataWorks 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_FCfromTprDataWorks_input.mdp]: @@ -113665,13 +113695,13 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.FCfromTprDataWorks (5 ms) -8: [----------] 4 tests from TprReaderTest (26 ms total) +8: [ OK ] TprReaderTest.FCfromTprDataWorks (3 ms) +8: [----------] 4 tests from TprReaderTest (16 ms total) 8: 8: [----------] Global test environment tear-down -8: [==========] 4 tests from 1 test suite ran. (59 ms total) +8: [==========] 4 tests from 1 test suite ran. (64 ms total) 8: [ PASSED ] 4 tests. - 8/92 Test #8: NbLibTprTests ............................. Passed 0.07 sec + 8/92 Test #8: NbLibTprTests ............................. Passed 0.08 sec test 9 Start 9: NbLibIntegrationTests @@ -113773,7 +113803,7 @@ 11: [ OK ] InteractiveTestHelperTest.DetectsMissingInput (0 ms) 11: [ RUN ] InteractiveTestHelperTest.DetectsExtraInput 11: [ OK ] InteractiveTestHelperTest.DetectsExtraInput (0 ms) -11: [----------] 10 tests from InteractiveTestHelperTest (3 ms total) +11: [----------] 10 tests from InteractiveTestHelperTest (2 ms total) 11: 11: [----------] 10 tests from NameOfTestFromTupleTest 11: [ RUN ] NameOfTestFromTupleTest.WorksWithEmptyTuple @@ -113882,7 +113912,7 @@ 11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries 11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (0 ms) -11: [----------] 37 tests from ReferenceDataTest (8 ms total) +11: [----------] 37 tests from ReferenceDataTest (6 ms total) 11: 11: [----------] 7 tests from FloatingPointDifferenceTest 11: [ RUN ] FloatingPointDifferenceTest.HandlesEqualValues @@ -113924,7 +113954,7 @@ 11: [----------] 4 tests from XvgTests (1 ms total) 11: 11: [----------] Global test environment tear-down -11: [==========] 75 tests from 7 test suites ran. (13 ms total) +11: [==========] 75 tests from 7 test suites ran. (11 ms total) 11: [ PASSED ] 75 tests. 11/92 Test #11: TestUtilsUnitTests ........................ Passed 0.02 sec test 12 @@ -115166,7 +115196,7 @@ 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/70 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/71 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/71 (0 ms) -15: [----------] 72 tests from NBInteraction/NonbondedFepTest (6 ms total) +15: [----------] 72 tests from NBInteraction/NonbondedFepTest (5 ms total) 15: 15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/0 @@ -115181,12 +115211,12 @@ 15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/4 (0 ms) 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/5 15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/5 (0 ms) -15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (1 ms total) +15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (0 ms total) 15: 15: [----------] Global test environment tear-down -15: [==========] 78 tests from 2 test suites ran. (7 ms total) +15: [==========] 78 tests from 2 test suites ran. (6 ms total) 15: [ PASSED ] 78 tests. -15/92 Test #15: GmxlibTests ............................... Passed 0.03 sec +15/92 Test #15: GmxlibTests ............................... Passed 0.02 sec test 16 Start 16: MdlibUnitTest @@ -115352,7 +115382,7 @@ 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (6 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (5 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (5 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/0 @@ -115383,7 +115413,7 @@ 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/12 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/13 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/13 (0 ms) -16: [----------] 28 tests from WithParameters/ConstraintsTest (14 ms total) +16: [----------] 28 tests from WithParameters/ConstraintsTest (13 ms total) 16: 16: [----------] 11 tests from WithParameters/EnergyOutputTest 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/0 @@ -115621,7 +115651,7 @@ 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/15 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (0 ms) -16: [----------] 16 tests from WithParameters/LeapFrogTest (10 ms total) +16: [----------] 16 tests from WithParameters/LeapFrogTest (11 ms total) 16: 16: [----------] 140 tests from Cubic/ParrRahmTest 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 @@ -115904,7 +115934,7 @@ 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Cubic/ParrRahmTest (5 ms total) +16: [----------] 140 tests from Cubic/ParrRahmTest (11 ms total) 16: 16: [----------] 140 tests from Rectilinear/ParrRahmTest 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 @@ -116187,7 +116217,7 @@ 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Rectilinear/ParrRahmTest (5 ms total) +16: [----------] 140 tests from Rectilinear/ParrRahmTest (6 ms total) 16: 16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 @@ -116753,7 +116783,7 @@ 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (9 ms total) +16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (5 ms total) 16: 16: [----------] 140 tests from TruncOct/ParrRahmTest 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 @@ -117036,7 +117066,7 @@ 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from TruncOct/ParrRahmTest (10 ms total) +16: [----------] 140 tests from TruncOct/ParrRahmTest (5 ms total) 16: 16: [----------] 140 tests from Other/ParrRahmTest 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 @@ -117319,7 +117349,7 @@ 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Other/ParrRahmTest (9 ms total) +16: [----------] 140 tests from Other/ParrRahmTest (5 ms total) 16: 16: [----------] 13 tests from WithParameters/SettleTest 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/0 @@ -117348,12 +117378,12 @@ 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/12 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (0 ms) -16: [----------] 13 tests from WithParameters/SettleTest (5 ms total) +16: [----------] 13 tests from WithParameters/SettleTest (4 ms total) 16: 16: [----------] Global test environment tear-down -16: [==========] 1032 tests from 27 test suites ran. (95 ms total) +16: [==========] 1032 tests from 27 test suites ran. (84 ms total) 16: [ PASSED ] 1032 tests. -16/92 Test #16: MdlibUnitTest ............................. Passed 0.20 sec +16/92 Test #16: MdlibUnitTest ............................. Passed 0.18 sec test 17 Start 17: AwhTest @@ -117378,15 +117408,15 @@ 17: 17: [----------] 1 test from biasGridTest 17: [ RUN ] biasGridTest.neighborhood -17: [ OK ] biasGridTest.neighborhood (1 ms) -17: [----------] 1 test from biasGridTest (1 ms total) +17: [ OK ] biasGridTest.neighborhood (0 ms) +17: [----------] 1 test from biasGridTest (0 ms total) 17: 17: [----------] 2 tests from BiasSharingTest 17: [ RUN ] BiasSharingTest.SharingWorks 17: [ OK ] BiasSharingTest.SharingWorks (0 ms) 17: [ RUN ] BiasSharingTest.SharingScalingByMetricWorks -17: [ OK ] BiasSharingTest.SharingScalingByMetricWorks (2 ms) -17: [----------] 2 tests from BiasSharingTest (3 ms total) +17: [ OK ] BiasSharingTest.SharingScalingByMetricWorks (1 ms) +17: [----------] 2 tests from BiasSharingTest (2 ms total) 17: 17: [----------] 2 tests from BiasFepLambdaStateTest 17: [ RUN ] BiasFepLambdaStateTest.DetectsCovering @@ -117428,7 +117458,7 @@ 17: 17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (4 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (3 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (3 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 @@ -117443,13 +117473,13 @@ 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/1 17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (0 ms) 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/2 -17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (14 ms) -17: [----------] 3 tests from WithParameters/FrictionMetricTest (16 ms total) +17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (11 ms) +17: [----------] 3 tests from WithParameters/FrictionMetricTest (13 ms total) 17: 17: [----------] Global test environment tear-down -17: [==========] 27 tests from 10 test suites ran. (44 ms total) +17: [==========] 27 tests from 10 test suites ran. (40 ms total) 17: [ PASSED ] 27 tests. -17/92 Test #17: AwhTest ................................... Passed 0.06 sec +17/92 Test #17: AwhTest ................................... Passed 0.05 sec test 18 Start 18: DensityFittingAppliedForcesUnitTest @@ -117554,7 +117584,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -19: Setting the LD random seed to 1877999567 +19: Setting the LD random seed to -201438465 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -117567,7 +117597,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (4 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (3 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.mdp]: @@ -117592,7 +117622,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -19: Setting the LD random seed to 1967033295 +19: Setting the LD random seed to -1411520833 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -117605,7 +117635,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (3 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (2 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.mdp]: @@ -117630,7 +117660,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -19: Setting the LD random seed to 2104213480 +19: Setting the LD random seed to -1879218305 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -117643,7 +117673,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (3 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (2 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.mdp]: @@ -117668,7 +117698,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -19: Setting the LD random seed to -671091585 +19: Setting the LD random seed to 922222318 19: 19: Generated 2145 of the 2145 non-bonded parameter combinations 19: @@ -117690,7 +117720,7 @@ 19: Note that mdrun will redetermine rlist based on the actual pair-list setup 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (10 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (8 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]: @@ -117726,7 +117756,7 @@ 19: There were 5 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -19: Setting the LD random seed to 2146409983 +19: Setting the LD random seed to -10489377 19: 19: Generated 2145 of the 2145 non-bonded parameter combinations 19: @@ -117774,7 +117804,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -19: Setting the LD random seed to -1263822114 +19: Setting the LD random seed to 1073477607 19: 19: Generated 3 of the 6 non-bonded parameter combinations 19: @@ -117789,7 +117819,7 @@ 19: 19: This run will generate roughly 0 Mb of data 19: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (3 ms) -19: [----------] 7 tests from QMMMTopologyPreprocessorTest (34 ms total) +19: [----------] 7 tests from QMMMTopologyPreprocessorTest (30 ms total) 19: 19: [----------] 9 tests from QMMMOptionsTest 19: [ RUN ] QMMMOptionsTest.DefaultParameters @@ -117823,9 +117853,9 @@ 19: [----------] 1 test from QMMMTest (0 ms total) 19: 19: [----------] Global test environment tear-down -19: [==========] 21 tests from 5 test suites ran. (36 ms total) +19: [==========] 21 tests from 5 test suites ran. (32 ms total) 19: [ PASSED ] 21 tests. -19/92 Test #19: QMMMAppliedForcesUnitTest ................. Passed 0.05 sec +19/92 Test #19: QMMMAppliedForcesUnitTest ................. Passed 0.04 sec test 20 Start 20: ColvarsAppliedForcesUnitTest @@ -117872,7 +117902,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -20: Setting the LD random seed to -1224879277 +20: Setting the LD random seed to 2046803482 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -117885,10 +117915,10 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (5 ms) +20: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (4 ms) 20: [ RUN ] ColvarsOptionsTest.RetrieveEdrFilename 20: [ OK ] ColvarsOptionsTest.RetrieveEdrFilename (0 ms) -20: [----------] 6 tests from ColvarsOptionsTest (6 ms total) +20: [----------] 6 tests from ColvarsOptionsTest (4 ms total) 20: 20: [----------] 4 tests from ColvarsPreProcessorTest 20: [ RUN ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess @@ -117915,7 +117945,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -20: Setting the LD random seed to -2098308 +20: Setting the LD random seed to -538317825 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -117928,7 +117958,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (3 ms) +20: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (2 ms) 20: [ RUN ] ColvarsPreProcessorTest.CheckValuesFourWaters 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.mdp]: @@ -117953,7 +117983,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -20: Setting the LD random seed to -17383681 +20: Setting the LD random seed to -608272649 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -117991,7 +118021,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -20: Setting the LD random seed to -21004385 +20: Setting the LD random seed to -75636740 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -118004,7 +118034,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (4 ms) +20: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (3 ms) 20: [ RUN ] ColvarsPreProcessorTest.WrongColvarsInput 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.mdp]: @@ -118029,7 +118059,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -20: Setting the LD random seed to -84033793 +20: Setting the LD random seed to 1400233647 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -118043,7 +118073,7 @@ 20: 20: This run will generate roughly 0 Mb of data 20: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (3 ms) -20: [----------] 4 tests from ColvarsPreProcessorTest (14 ms total) +20: [----------] 4 tests from ColvarsPreProcessorTest (12 ms total) 20: 20: [----------] 5 tests from ColvarsForceProviderTest 20: [ RUN ] ColvarsForceProviderTest.CanConstructOrNot @@ -118072,7 +118102,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -20: Setting the LD random seed to 1873584126 +20: Setting the LD random seed to -136315139 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -118110,7 +118140,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -20: Setting the LD random seed to -1091019939 +20: Setting the LD random seed to -537658915 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -118123,7 +118153,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (3 ms) +20: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (2 ms) 20: [ RUN ] ColvarsForceProviderTest.CalculateForces4water 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.mdp]: @@ -118148,7 +118178,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -20: Setting the LD random seed to -209028152 +20: Setting the LD random seed to -1719697417 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -118161,7 +118191,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.CalculateForces4water (14 ms) +20: [ OK ] ColvarsForceProviderTest.CalculateForces4water (26 ms) 20: [ RUN ] ColvarsForceProviderTest.CalculateForcesAlanine 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.mdp]: @@ -118186,7 +118216,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -20: Setting the LD random seed to -173904906 +20: Setting the LD random seed to -303392777 20: 20: Generated 2211 of the 2211 non-bonded parameter combinations 20: @@ -118208,8 +118238,8 @@ 20: Note that mdrun will redetermine rlist based on the actual pair-list setup 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (19 ms) -20: [----------] 5 tests from ColvarsForceProviderTest (41 ms total) +20: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (11 ms) +20: [----------] 5 tests from ColvarsForceProviderTest (45 ms total) 20: 20: [----------] Global test environment tear-down 20: [==========] 16 tests from 4 test suites ran. (63 ms total) @@ -118364,7 +118394,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 21: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -21: Setting the LD random seed to -172073209 +21: Setting the LD random seed to 2147483579 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: @@ -118377,7 +118407,7 @@ 21: There are: 4 Water residues 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to 2004860367 +21: Setting the LD random seed to -1348209676 21: 21: Generated 3 of the 3 non-bonded parameter combinations 21: @@ -118397,7 +118427,7 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to 1876555255 +21: Setting the LD random seed to -117503201 21: 21: Generated 1 of the 1 non-bonded parameter combinations 21: @@ -118417,7 +118447,7 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to -34865157 +21: Setting the LD random seed to -88264709 21: 21: Generated 1 of the 1 non-bonded parameter combinations 21: @@ -118435,7 +118465,7 @@ 21: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to -624378898 +21: Setting the LD random seed to -1086328961 21: 21: Generated 1 of the 1 non-bonded parameter combinations 21: @@ -118447,7 +118477,7 @@ 21: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to -67113123 +21: Setting the LD random seed to -339874886 21: 21: Generated 331705 of the 331705 non-bonded parameter combinations 21: @@ -118472,13 +118502,13 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] PlumedOptionsTest.setTopology (342 ms) -21: [----------] 8 tests from PlumedOptionsTest (342 ms total) +21: [ OK ] PlumedOptionsTest.setTopology (301 ms) +21: [----------] 8 tests from PlumedOptionsTest (302 ms total) 21: 21: [----------] Global test environment tear-down -21: [==========] 8 tests from 1 test suite ran. (342 ms total) +21: [==========] 8 tests from 1 test suite ran. (302 ms total) 21: [ PASSED ] 8 tests. -21/92 Test #21: PlumedAppliedForcesUnitTests .............. Passed 0.36 sec +21/92 Test #21: PlumedAppliedForcesUnitTests .............. Passed 0.32 sec test 22 Start 22: PlumedMDTests @@ -118499,12 +118529,12 @@ 22: [----------] 2 tests from SimplePlumedMD/PlumedRun (0 ms total) 22: 22: [----------] Global test environment tear-down -22: [==========] 2 tests from 1 test suite ran. (25 ms total) +22: [==========] 2 tests from 1 test suite ran. (20 ms total) 22: [ PASSED ] 0 tests. 22: [ SKIPPED ] 2 tests, listed below: 22: [ SKIPPED ] SimplePlumedMD/PlumedRun.PlumedSees/0 22: [ SKIPPED ] SimplePlumedMD/PlumedRun.PlumedDoes/0 -22/92 Test #22: PlumedMDTests ............................. Passed 0.04 sec +22/92 Test #22: PlumedMDTests ............................. Passed 0.03 sec test 23 Start 23: NNPotAppliedForcesUnitTest @@ -118558,7 +118588,7 @@ 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -23: Setting the LD random seed to 2092956647 +23: Setting the LD random seed to -167791369 23: 23: Generated 10 of the 10 non-bonded parameter combinations 23: @@ -118571,7 +118601,7 @@ 23: There are: 4 Water residues 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] NNPotTopologyPreprocessorTest.FourWatersFirstInQMRegion (4 ms) +23: [ OK ] NNPotTopologyPreprocessorTest.FourWatersFirstInQMRegion (3 ms) 23: [ RUN ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion 23: 23: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.mdp]: @@ -118596,7 +118626,7 @@ 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -23: Setting the LD random seed to 2070787855 +23: Setting the LD random seed to -726019 23: 23: Generated 10 of the 10 non-bonded parameter combinations 23: @@ -118634,7 +118664,7 @@ 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -23: Setting the LD random seed to -10494340 +23: Setting the LD random seed to 2136473079 23: 23: Generated 2145 of the 2145 non-bonded parameter combinations 23: @@ -118656,7 +118686,7 @@ 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints (9 ms) +23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints (8 ms) 23: [ RUN ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints 23: 23: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.mdp]: @@ -118692,7 +118722,7 @@ 23: There were 5 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -23: Setting the LD random seed to -580124995 +23: Setting the LD random seed to 2010767197 23: 23: Generated 2145 of the 2145 non-bonded parameter combinations 23: @@ -118716,8 +118746,8 @@ 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints (8 ms) -23: [----------] 5 tests from NNPotTopologyPreprocessorTest (25 ms total) +23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints (9 ms) +23: [----------] 5 tests from NNPotTopologyPreprocessorTest (24 ms total) 23: 23: [----------] 1 test from NNPotForceProviderTest 23: [ RUN ] NNPotForceProviderTest.CanConstruct @@ -118725,9 +118755,9 @@ 23: [----------] 1 test from NNPotForceProviderTest (0 ms total) 23: 23: [----------] Global test environment tear-down -23: [==========] 12 tests from 4 test suites ran. (26 ms total) +23: [==========] 12 tests from 4 test suites ran. (25 ms total) 23: [ PASSED ] 12 tests. -23/92 Test #23: NNPotAppliedForcesUnitTest ................ Passed 0.07 sec +23/92 Test #23: NNPotAppliedForcesUnitTest ................ Passed 0.06 sec test 24 Start 24: AppliedForcesUnitTest @@ -118875,7 +118905,7 @@ 25: [ OK ] Angle/ListedForcesTest.Ifunc/31 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/32 25: [ OK ] Angle/ListedForcesTest.Ifunc/32 (0 ms) -25: [----------] 33 tests from Angle/ListedForcesTest (4 ms total) +25: [----------] 33 tests from Angle/ListedForcesTest (6 ms total) 25: 25: [----------] 18 tests from Dihedral/ListedForcesTest 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/0 @@ -118914,7 +118944,7 @@ 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/16 (0 ms) 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/17 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/17 (0 ms) -25: [----------] 18 tests from Dihedral/ListedForcesTest (2 ms total) +25: [----------] 18 tests from Dihedral/ListedForcesTest (3 ms total) 25: 25: [----------] 12 tests from Polarize/ListedForcesTest 25: [ RUN ] Polarize/ListedForcesTest.Ifunc/0 @@ -118980,7 +119010,7 @@ 25: [ OK ] Restraints/ListedForcesTest.Ifunc/16 (0 ms) 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/17 25: [ OK ] Restraints/ListedForcesTest.Ifunc/17 (0 ms) -25: [----------] 18 tests from Restraints/ListedForcesTest (2 ms total) +25: [----------] 18 tests from Restraints/ListedForcesTest (1 ms total) 25: 25: [----------] 3 tests from BondZeroLength/ListedForcesTest 25: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/0 @@ -119025,7 +119055,7 @@ 25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/10 (0 ms) 25: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/11 25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/11 (0 ms) -25: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (2 ms total) +25: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (1 ms total) 25: 25: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest 25: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/0 @@ -119049,7 +119079,7 @@ 25: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (0 ms total) 25: 25: [----------] Global test environment tear-down -25: [==========] 132 tests from 9 test suites ran. (19 ms total) +25: [==========] 132 tests from 9 test suites ran. (21 ms total) 25: [ PASSED ] 132 tests. 25/92 Test #25: ListedForcesTest .......................... Passed 0.04 sec test 26 @@ -119159,7 +119189,7 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom @@ -119381,15 +119411,15 @@ 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch @@ -119723,27 +119753,27 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombLB (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombLB (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombNone (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch @@ -119757,7 +119787,7 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom @@ -119765,17 +119795,17 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone @@ -119785,15 +119815,15 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom @@ -119819,15 +119849,15 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwPotSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom @@ -119855,17 +119885,17 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom @@ -120232,10 +120262,10 @@ 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) -26: [----------] 360 tests from Combinations/NbnxmKernelTest (409 ms total) +26: [----------] 360 tests from Combinations/NbnxmKernelTest (411 ms total) 26: 26: [----------] Global test environment tear-down -26: [==========] 383 tests from 4 test suites ran. (409 ms total) +26: [==========] 383 tests from 4 test suites ran. (412 ms total) 26: [ PASSED ] 185 tests. 26: [ SKIPPED ] 198 tests, listed below: 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom @@ -120446,7 +120476,7 @@ 27: [==========] Running 0 tests from 0 test suites. 27: [==========] 0 tests from 0 test suites ran. (0 ms total) 27: [ PASSED ] 0 tests. -27/92 Test #27: NbnxmGpuTests ............................. Passed 0.04 sec +27/92 Test #27: NbnxmGpuTests ............................. Passed 0.03 sec test 28 Start 28: CommandLineUnitTests @@ -120592,15 +120622,15 @@ 28: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFile 28: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFile (0 ms) 28: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName -28: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (6 ms) +28: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (1 ms) 28: [ RUN ] ParseCommonArgsTest.CanKeepUnknownArgs 28: [ OK ] ParseCommonArgsTest.CanKeepUnknownArgs (0 ms) -28: [----------] 22 tests from ParseCommonArgsTest (9 ms total) +28: [----------] 22 tests from ParseCommonArgsTest (3 ms total) 28: 28: [----------] Global test environment tear-down -28: [==========] 60 tests from 7 test suites ran. (14 ms total) +28: [==========] 60 tests from 7 test suites ran. (8 ms total) 28: [ PASSED ] 60 tests. -28/92 Test #28: CommandLineUnitTests ...................... Passed 0.03 sec +28/92 Test #28: CommandLineUnitTests ...................... Passed 0.02 sec test 29 Start 29: DomDecTests @@ -120659,7 +120689,7 @@ 30: [----------] Global test environment tear-down 30: [==========] 4 tests from 1 test suite ran. (1 ms total) 30: [ PASSED ] 4 tests. -30/92 Test #30: DomDecMpiTests ............................ Passed 0.05 sec +30/92 Test #30: DomDecMpiTests ............................ Passed 0.03 sec test 31 Start 31: EwaldUnitTests @@ -120685,7 +120715,7 @@ 31: 31: [----------] 108 tests from Pme_SplineAndSpreadTest 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (9 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_fused spline and spread @@ -120697,9 +120727,9 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline @@ -120773,7 +120803,7 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spread @@ -120827,7 +120857,7 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spread @@ -120841,7 +120871,7 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread @@ -120900,7 +120930,7 @@ 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) -31: [----------] 108 tests from Pme_SplineAndSpreadTest (99 ms total) +31: [----------] 108 tests from Pme_SplineAndSpreadTest (93 ms total) 31: 31: [----------] 64 tests from Pme_SolveTest 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -121159,7 +121189,7 @@ 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -31: [----------] 64 tests from Pme_SolveTest (13 ms total) +31: [----------] 64 tests from Pme_SolveTest (16 ms total) 31: 31: [----------] 32 tests from PmeDiffEwaldQ_SolveTest 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -121290,7 +121320,7 @@ 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) -31: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (4 ms total) +31: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (6 ms total) 31: 31: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -121421,7 +121451,7 @@ 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) -31: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (7 ms total) +31: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (8 ms total) 31: 31: [----------] 64 tests from PmeDiffEps_SolveTest 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -121680,7 +121710,7 @@ 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -31: [----------] 64 tests from PmeDiffEps_SolveTest (12 ms total) +31: [----------] 64 tests from PmeDiffEps_SolveTest (15 ms total) 31: 31: [----------] 72 tests from Pme_GatherTest 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_1_atom @@ -121827,7 +121857,7 @@ 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) -31: [----------] 72 tests from Pme_GatherTest (16 ms total) +31: [----------] 72 tests from Pme_GatherTest (20 ms total) 31: 31: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest 31: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 @@ -121846,19 +121876,19 @@ 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (2 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (3 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (2 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (3 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (3 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (2 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (0 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (3 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (3 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (3 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (3 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (3 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 @@ -121870,7 +121900,7 @@ 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (5 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (3 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (2 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (3 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 @@ -121882,19 +121912,19 @@ 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (3 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (3 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (3 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (4 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (3 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (3 ms) -31: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (75 ms total) +31: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (71 ms total) 31: 31: [----------] Global test environment tear-down -31: [==========] 407 tests from 9 test suites ran. (232 ms total) +31: [==========] 407 tests from 9 test suites ran. (234 ms total) 31: [ PASSED ] 311 tests. 31: [ SKIPPED ] 96 tests, listed below: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -121993,7 +122023,7 @@ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy -31/92 Test #31: EwaldUnitTests ............................ Passed 0.29 sec +31/92 Test #31: EwaldUnitTests ............................ Passed 0.27 sec test 32 Start 32: FFTUnitTests @@ -122004,7 +122034,7 @@ 32: [----------] Global test environment set-up. 32: [----------] 2 tests from ManyFFTTest 32: [ RUN ] ManyFFTTest.Complex1DLength48Multi5Test -32: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (6 ms) +32: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (5 ms) 32: [ RUN ] ManyFFTTest.Real1DLength48Multi5Test 32: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (11 ms) 32: [----------] 2 tests from ManyFFTTest (17 ms total) @@ -122035,19 +122065,19 @@ 32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (7 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/4 32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (9 ms) -32: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (25 ms total) +32: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (24 ms total) 32: 32: [----------] 2 tests from Works/ParameterizedFFTTest3D 32: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 32: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (0 ms) 32: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 32: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (0 ms) -32: [----------] 2 tests from Works/ParameterizedFFTTest3D (2 ms total) +32: [----------] 2 tests from Works/ParameterizedFFTTest3D (1 ms total) 32: 32: [----------] Global test environment tear-down -32: [==========] 15 tests from 4 test suites ran. (49 ms total) +32: [==========] 15 tests from 4 test suites ran. (47 ms total) 32: [ PASSED ] 15 tests. -32/92 Test #32: FFTUnitTests .............................. Passed 0.09 sec +32/92 Test #32: FFTUnitTests .............................. Passed 0.08 sec test 33 Start 33: GpuUtilsUnitTests @@ -122259,7 +122289,7 @@ 33: [----------] Global test environment tear-down 33: [==========] 67 tests from 22 test suites ran. (1 ms total) 33: [ PASSED ] 67 tests. -33/92 Test #33: GpuUtilsUnitTests ......................... Passed 0.04 sec +33/92 Test #33: GpuUtilsUnitTests ......................... Passed 0.03 sec test 34 Start 34: HardwareUnitTests @@ -122270,19 +122300,19 @@ 34: [----------] Global test environment set-up. 34: [----------] 1 test from CpuInfoTest 34: [ RUN ] CpuInfoTest.SupportLevel -34: [ OK ] CpuInfoTest.SupportLevel (5 ms) -34: [----------] 1 test from CpuInfoTest (5 ms total) +34: [ OK ] CpuInfoTest.SupportLevel (1 ms) +34: [----------] 1 test from CpuInfoTest (1 ms total) 34: 34: [----------] 4 tests from HardwareTopologyTest 34: [ RUN ] HardwareTopologyTest.Execute -34: [ OK ] HardwareTopologyTest.Execute (25 ms) +34: [ OK ] HardwareTopologyTest.Execute (16 ms) 34: [ RUN ] HardwareTopologyTest.HwlocExecute 34: [ OK ] HardwareTopologyTest.HwlocExecute (15 ms) 34: [ RUN ] HardwareTopologyTest.ProcessorSelfconsistency -34: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (15 ms) +34: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (16 ms) 34: [ RUN ] HardwareTopologyTest.NumaCacheSelfconsistency -34: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (22 ms) -34: [----------] 4 tests from HardwareTopologyTest (78 ms total) +34: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (15 ms) +34: [----------] 4 tests from HardwareTopologyTest (63 ms total) 34: 34: [----------] 1 test from DevicesManagerTest 34: [ RUN ] DevicesManagerTest.Serialization @@ -122330,8 +122360,8 @@ 34: 34: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest 34: [ RUN ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -34: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) -34: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (1 ms total) +34: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (0 ms) +34: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (0 ms total) 34: 34: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest 34: [ RUN ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 @@ -122341,15 +122371,15 @@ 34: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest 34: [ RUN ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 34: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) -34: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (2 ms total) +34: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (1 ms total) 34: 34: [----------] Global test environment tear-down -34: [==========] 22 tests from 10 test suites ran. (95 ms total) +34: [==========] 22 tests from 10 test suites ran. (76 ms total) 34: [ PASSED ] 22 tests. 34: 34: YOU HAVE 1 DISABLED TEST 34: -34/92 Test #34: HardwareUnitTests ......................... Passed 0.11 sec +34/92 Test #34: HardwareUnitTests ......................... Passed 0.09 sec test 35 Start 35: MathUnitTests @@ -122467,7 +122497,7 @@ 35: [ RUN ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect 35: [ OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (0 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationIsOne -35: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (18 ms) +35: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (17 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated 35: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (15 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated @@ -122478,7 +122508,7 @@ 35: [ OK ] DensitySimilarityTest.NormalizationCorrect (0 ms) 35: [ RUN ] DensitySimilarityTest.NormalizationAllNonPositive 35: [ OK ] DensitySimilarityTest.NormalizationAllNonPositive (0 ms) -35: [----------] 14 tests from DensitySimilarityTest (35 ms total) +35: [----------] 14 tests from DensitySimilarityTest (34 ms total) 35: 35: [----------] 6 tests from StructureSimilarityTest 35: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD @@ -123138,7 +123168,7 @@ 35: [----------] 41 tests from RVecTest (0 ms total) 35: 35: [----------] Global test environment tear-down -35: [==========] 328 tests from 41 test suites ran. (42 ms total) +35: [==========] 328 tests from 41 test suites ran. (40 ms total) 35: [ PASSED ] 328 tests. 35/92 Test #35: MathUnitTests ............................. Passed 0.06 sec test 36 @@ -123197,12 +123227,12 @@ 36: [ RUN ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing 36: NOTE: Affinity setting for 1/2 threads failed. 36: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (0 ms) -36: [----------] 17 tests from ThreadAffinityTest (3 ms total) +36: [----------] 17 tests from ThreadAffinityTest (2 ms total) 36: 36: [----------] Global test environment tear-down 36: [==========] 21 tests from 2 test suites ran. (3 ms total) 36: [ PASSED ] 21 tests. -36/92 Test #36: MdrunUtilityUnitTests ..................... Passed 0.02 sec +36/92 Test #36: MdrunUtilityUnitTests ..................... Passed 0.01 sec test 37 Start 37: MdrunUtilityMpiUnitTests @@ -123224,13 +123254,13 @@ 37: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (0 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce 37: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (0 ms) -37: [----------] 6 tests from ThreadAffinityMultiRankTest (5 ms total) +37: [----------] 6 tests from ThreadAffinityMultiRankTest (6 ms total) 37: 37: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly -37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly (0 ms) +37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly (1 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly -37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (0 ms) +37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (1 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain 37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (0 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly @@ -123238,13 +123268,13 @@ 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly 37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly (0 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly -37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (0 ms) +37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (1 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly 37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (0 ms) 37: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (6 ms total) 37: 37: [----------] Global test environment tear-down -37: [==========] 13 tests from 2 test suites ran. (11 ms total) +37: [==========] 13 tests from 2 test suites ran. (12 ms total) 37: [ PASSED ] 13 tests. 37/92 Test #37: MdrunUtilityMpiUnitTests .................. Passed 0.02 sec test 38 @@ -123376,10 +123406,10 @@ 39: 39: [----------] 2 tests from CheckpointDataTest 39: [ RUN ] CheckpointDataTest.SingleDataTest -39: [ OK ] CheckpointDataTest.SingleDataTest (6 ms) +39: [ OK ] CheckpointDataTest.SingleDataTest (3 ms) 39: [ RUN ] CheckpointDataTest.MultiDataTest -39: [ OK ] CheckpointDataTest.MultiDataTest (34 ms) -39: [----------] 2 tests from CheckpointDataTest (40 ms total) +39: [ OK ] CheckpointDataTest.MultiDataTest (18 ms) +39: [----------] 2 tests from CheckpointDataTest (21 ms total) 39: 39: [----------] 7 tests from ForceBuffers 39: [ RUN ] ForceBuffers.ConstructsUnpinned @@ -123568,9 +123598,9 @@ 39: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest (0 ms total) 39: 39: [----------] Global test environment tear-down -39: [==========] 97 tests from 7 test suites ran. (41 ms total) +39: [==========] 97 tests from 7 test suites ran. (23 ms total) 39: [ PASSED ] 97 tests. -39/92 Test #39: MdtypesUnitTest ........................... Passed 0.05 sec +39/92 Test #39: MdtypesUnitTest ........................... Passed 0.04 sec test 40 Start 40: OnlineHelpUnitTests @@ -123638,7 +123668,7 @@ 40: [----------] Global test environment tear-down 40: [==========] 22 tests from 4 test suites ran. (2 ms total) 40: [ PASSED ] 22 tests. -40/92 Test #40: OnlineHelpUnitTests ....................... Passed 0.02 sec +40/92 Test #40: OnlineHelpUnitTests ....................... Passed 0.01 sec test 41 Start 41: OptionsUnitTests @@ -123926,7 +123956,7 @@ 41: [----------] 7 tests from TreeValueSupportTest (0 ms total) 41: 41: [----------] Global test environment tear-down -41: [==========] 112 tests from 18 test suites ran. (4 ms total) +41: [==========] 112 tests from 18 test suites ran. (3 ms total) 41: [ PASSED ] 112 tests. 41/92 Test #41: OptionsUnitTests .......................... Passed 0.02 sec test 42 @@ -124024,12 +124054,12 @@ 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/25 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 (0 ms) -42: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (5 ms total) +42: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (4 ms total) 42: 42: [----------] Global test environment tear-down -42: [==========] 37 tests from 5 test suites ran. (6 ms total) +42: [==========] 37 tests from 5 test suites ran. (4 ms total) 42: [ PASSED ] 37 tests. -42/92 Test #42: PbcutilUnitTest ........................... Passed 0.02 sec +42/92 Test #42: PbcutilUnitTest ........................... Passed 0.01 sec test 43 Start 43: RandomUnitTests @@ -124191,7 +124221,7 @@ 45: [ RUN ] SplineTableTest/0.Sinc 45: [ OK ] SplineTableTest/0.Sinc (0 ms) 45: [ RUN ] SplineTableTest/0.LJ12 -45: [ OK ] SplineTableTest/0.LJ12 (9 ms) +45: [ OK ] SplineTableTest/0.LJ12 (8 ms) 45: [ RUN ] SplineTableTest/0.PmeCorrection 45: [ OK ] SplineTableTest/0.PmeCorrection (0 ms) 45: [ RUN ] SplineTableTest/0.HandlesIncorrectNumericalInput @@ -124199,14 +124229,14 @@ 45: [ RUN ] SplineTableTest/0.NumericalInputPmeCorr 45: [ OK ] SplineTableTest/0.NumericalInputPmeCorr (0 ms) 45: [ RUN ] SplineTableTest/0.TwoFunctions -45: [ OK ] SplineTableTest/0.TwoFunctions (14 ms) +45: [ OK ] SplineTableTest/0.TwoFunctions (13 ms) 45: [ RUN ] SplineTableTest/0.ThreeFunctions 45: [ OK ] SplineTableTest/0.ThreeFunctions (14 ms) 45: [ RUN ] SplineTableTest/0.Simd -45: [ OK ] SplineTableTest/0.Simd (2 ms) +45: [ OK ] SplineTableTest/0.Simd (3 ms) 45: [ RUN ] SplineTableTest/0.SimdTwoFunctions -45: [ OK ] SplineTableTest/0.SimdTwoFunctions (14 ms) -45: [----------] 10 tests from SplineTableTest/0 (57 ms total) +45: [ OK ] SplineTableTest/0.SimdTwoFunctions (13 ms) +45: [----------] 10 tests from SplineTableTest/0 (56 ms total) 45: 45: [----------] 10 tests from SplineTableTest/1, where TypeParam = gmx::CubicSplineTable 45: [ RUN ] SplineTableTest/1.HandlesIncorrectInput @@ -124214,7 +124244,7 @@ 45: [ RUN ] SplineTableTest/1.Sinc 45: [ OK ] SplineTableTest/1.Sinc (0 ms) 45: [ RUN ] SplineTableTest/1.LJ12 -45: [ OK ] SplineTableTest/1.LJ12 (19 ms) +45: [ OK ] SplineTableTest/1.LJ12 (18 ms) 45: [ RUN ] SplineTableTest/1.PmeCorrection 45: [ OK ] SplineTableTest/1.PmeCorrection (0 ms) 45: [ RUN ] SplineTableTest/1.HandlesIncorrectNumericalInput @@ -124222,19 +124252,19 @@ 45: [ RUN ] SplineTableTest/1.NumericalInputPmeCorr 45: [ OK ] SplineTableTest/1.NumericalInputPmeCorr (0 ms) 45: [ RUN ] SplineTableTest/1.TwoFunctions -45: [ OK ] SplineTableTest/1.TwoFunctions (40 ms) +45: [ OK ] SplineTableTest/1.TwoFunctions (36 ms) 45: [ RUN ] SplineTableTest/1.ThreeFunctions -45: [ OK ] SplineTableTest/1.ThreeFunctions (39 ms) +45: [ OK ] SplineTableTest/1.ThreeFunctions (37 ms) 45: [ RUN ] SplineTableTest/1.Simd 45: [ OK ] SplineTableTest/1.Simd (7 ms) 45: [ RUN ] SplineTableTest/1.SimdTwoFunctions -45: [ OK ] SplineTableTest/1.SimdTwoFunctions (31 ms) -45: [----------] 10 tests from SplineTableTest/1 (139 ms total) +45: [ OK ] SplineTableTest/1.SimdTwoFunctions (29 ms) +45: [----------] 10 tests from SplineTableTest/1 (131 ms total) 45: 45: [----------] Global test environment tear-down -45: [==========] 20 tests from 2 test suites ran. (197 ms total) +45: [==========] 20 tests from 2 test suites ran. (187 ms total) 45: [ PASSED ] 20 tests. -45/92 Test #45: TableUnitTests ............................ Passed 0.21 sec +45/92 Test #45: TableUnitTests ............................ Passed 0.20 sec test 46 Start 46: TaskAssignmentUnitTests @@ -124339,7 +124369,7 @@ 48: be removed in a future GROMACS version. Please, consider 48: using another file format for your input. 48: -48: [ OK ] IndexTest.AnalyseWorksDefaultGroups (3 ms) +48: [ OK ] IndexTest.AnalyseWorksDefaultGroups (2 ms) 48: [ RUN ] IndexTest.WriteIndexWorks 48: 48: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -124364,7 +124394,7 @@ 48: using another file format for your input. 48: 48: [ OK ] IndexTest.WriteAndReadIndexWorks (1 ms) -48: [----------] 3 tests from IndexTest (7 ms total) +48: [----------] 3 tests from IndexTest (6 ms total) 48: 48: [----------] 4 tests from MtopTest 48: [ RUN ] MtopTest.RangeBasedLoop @@ -124658,15 +124688,15 @@ 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 (0 ms) -48: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (10 ms total) +48: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (12 ms total) 48: 48: [----------] Global test environment tear-down -48: [==========] 153 tests from 10 test suites ran. (20 ms total) +48: [==========] 153 tests from 10 test suites ran. (22 ms total) 48: [ PASSED ] 153 tests. 48: 48: YOU HAVE 1 DISABLED TEST 48: -48/92 Test #48: TopologyTest .............................. Passed 0.04 sec +48/92 Test #48: TopologyTest .............................. Passed 0.03 sec test 49 Start 49: PullTest @@ -125108,7 +125138,7 @@ 50: [ RUN ] SimdMathTest.exp2Unsafe 50: [ OK ] SimdMathTest.exp2Unsafe (0 ms) 50: [ RUN ] SimdMathTest.exp -50: [ OK ] SimdMathTest.exp (1 ms) +50: [ OK ] SimdMathTest.exp (2 ms) 50: [ RUN ] SimdMathTest.expUnsafe 50: [ OK ] SimdMathTest.expUnsafe (0 ms) 50: [ RUN ] SimdMathTest.pow @@ -125189,7 +125219,7 @@ 50: [ OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.pmePotentialCorrectionSingleAccuracy 50: [ OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) -50: [----------] 56 tests from SimdMathTest (34 ms total) +50: [----------] 56 tests from SimdMathTest (33 ms total) 50: 50: [----------] 1 test from EmptyArrayRefTest 50: [ RUN ] EmptyArrayRefTest.IsEmpty @@ -125262,7 +125292,7 @@ 50: [----------] 3 tests from SimdVectorOperationsTest (0 ms total) 50: 50: [----------] Global test environment tear-down -50: [==========] 247 tests from 19 test suites ran. (35 ms total) +50: [==========] 247 tests from 19 test suites ran. (34 ms total) 50: [ PASSED ] 247 tests. 50/92 Test #50: SimdUnitTests ............................. Passed 0.05 sec test 51 @@ -125353,7 +125383,7 @@ 52: Now printing out rotamer occupancies... 52: Now calculating Chi product trajectories... 52: Printing chiproductLYS1.xvg and histo-chiprodLYS1.xvg Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg Printing chiproductGLU7.xvg and histo-chiprodGLU7.xvg Printing chiproductLEU8.xvg and histo-chiprodLEU8.xvg -52: [ OK ] GmxChiTest.gmxchiWorksWithAll (526 ms) +52: [ OK ] GmxChiTest.gmxchiWorksWithAll (415 ms) 52: [ RUN ] GmxChiTest.gmxchiWorksWithr0AndrN 52: Analyzing from residue 2 to residue 6 52: 5 residues with dihedrals found @@ -125368,8 +125398,8 @@ 52: Now printing out rotamer occupancies... 52: Now calculating Chi product trajectories... 52: Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg -52: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (202 ms) -52: [----------] 2 tests from GmxChiTest (805 ms total) +52: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (193 ms) +52: [----------] 2 tests from GmxChiTest (676 ms total) 52: 52: [----------] 10 tests from MindistTest 52: [ RUN ] MindistTest.mindistWorksWithSingleAtoms @@ -125383,7 +125413,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 0: 'atom1' 52: Selected 1: 'atom2' -52: [ OK ] MindistTest.mindistWorksWithSingleAtoms (4 ms) +52: [ OK ] MindistTest.mindistWorksWithSingleAtoms (2 ms) 52: [ RUN ] MindistTest.mindistWorksWithMultipleAtoms 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -125419,7 +125449,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 0: 'atom1' 52: Selected 1: 'atom2' -52: [ OK ] MindistTest.mindistPicksUpContacts (84 ms) +52: [ OK ] MindistTest.mindistPicksUpContacts (0 ms) 52: [ RUN ] MindistTest.ngWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -125444,7 +125474,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 3: 'atoms12' 52: Selected 2: 'atom3' -52: [ OK ] MindistTest.groupWorks (83 ms) +52: [ OK ] MindistTest.groupWorks (0 ms) 52: [ RUN ] MindistTest.maxDistWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -125480,7 +125510,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 3: 'atoms12' 52: Selected 2: 'atom3' -52: [ OK ] MindistTest.resPerTimeWorks (123 ms) +52: [ OK ] MindistTest.resPerTimeWorks (0 ms) 52: [ RUN ] MindistTest.matrixWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -125493,7 +125523,7 @@ 52: Selected 5: 'atoms123' 52: Special case: making distance matrix between all atoms in group atoms123 52: [ OK ] MindistTest.matrixWorks (0 ms) -52: [----------] 10 tests from MindistTest (300 ms total) +52: [----------] 10 tests from MindistTest (10 ms total) 52: 52: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 @@ -125533,7 +125563,7 @@ 52: Group 2 ( SOL) has 6 elements 52: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 (0 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 (1 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -125681,12 +125711,12 @@ 52: 52: Selected 0: 'System' 52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (1 ms) -52: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (12 ms total) +52: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (15 ms total) 52: 52: [----------] Global test environment tear-down -52: [==========] 31 tests from 4 test suites ran. (1119 ms total) +52: [==========] 31 tests from 4 test suites ran. (703 ms total) 52: [ PASSED ] 31 tests. -52/92 Test #52: GmxAnaTest ................................ Passed 1.14 sec +52/92 Test #52: GmxAnaTest ................................ Passed 0.72 sec test 53 Start 53: GmxPreprocessTests @@ -125702,7 +125732,7 @@ 53: 53: [----------] 4 tests from GenconfTest 53: [ RUN ] GenconfTest.nbox_Works -53: [ OK ] GenconfTest.nbox_Works (1 ms) +53: [ OK ] GenconfTest.nbox_Works (0 ms) 53: [ RUN ] GenconfTest.nbox_norenumber_Works 53: [ OK ] GenconfTest.nbox_norenumber_Works (0 ms) 53: [ RUN ] GenconfTest.nbox_dist_Works @@ -125771,7 +125801,7 @@ 53: Replacing solvent molecule 155 (atom 465) with CL 53: Replacing solvent molecule 99 (atom 297) with CL 53: -53: Setting the LD random seed to -1109856315 +53: Setting the LD random seed to -67162113 53: 53: Generated 331705 of the 331705 non-bonded parameter combinations 53: @@ -125791,7 +125821,7 @@ 53: Will try to add 4 NA ions and 4 CL ions. 53: Select a continuous group of solvent molecules 53: Selected 1: 'Water' -53: [ OK ] GenionTest.HighConcentrationIonPlacement (303 ms) +53: [ OK ] GenionTest.HighConcentrationIonPlacement (287 ms) 53: [ RUN ] GenionTest.NoIonPlacement 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: @@ -125823,7 +125853,7 @@ 53: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 53: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 53: No ions to add, will just copy input configuration. -53: Setting the LD random seed to 1874768638 +53: Setting the LD random seed to -2018535457 53: 53: Generated 331705 of the 331705 non-bonded parameter combinations 53: @@ -125840,8 +125870,8 @@ 53: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] GenionTest.NoIonPlacement (328 ms) -53: [----------] 2 tests from GenionTest (631 ms total) +53: [ OK ] GenionTest.NoIonPlacement (267 ms) +53: [----------] 2 tests from GenionTest (555 ms total) 53: 53: [----------] 1 test from GenRestrTest 53: [ RUN ] GenRestrTest.SimpleRestraintsGenerated @@ -125929,7 +125959,7 @@ 53: 53: There were 2 NOTEs 53: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GromppDirectiveTest_edgeCaseAtomTypeNames_directives.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -53: Setting the LD random seed to -859349010 +53: Setting the LD random seed to -542188194 53: 53: Generated 10 of the 10 non-bonded parameter combinations 53: @@ -125937,7 +125967,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -268435579 +53: Setting gen_seed to 2144228834 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -125953,7 +125983,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (42 ms) +53: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (3 ms) 53: [ RUN ] GromppDirectiveTest.NoteOnDihedralNotSumToZero 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -125983,7 +126013,7 @@ 53: 53: 53: There were 3 NOTEs -53: Setting the LD random seed to -621166929 +53: Setting the LD random seed to -1342770178 53: 53: Generated 10 of the 10 non-bonded parameter combinations 53: @@ -125991,7 +126021,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 255328180 +53: Setting gen_seed to 1862270718 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -126007,9 +126037,9 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] GromppDirectiveTest.NoteOnDihedralNotSumToZero (61 ms) +53: [ OK ] GromppDirectiveTest.NoteOnDihedralNotSumToZero (3 ms) 53: [ RUN ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy -53: Setting the LD random seed to -14713281 +53: Setting the LD random seed to -1695289413 53: 53: Generated 10 of the 10 non-bonded parameter combinations 53: @@ -126017,7 +126047,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -243598403 +53: Setting gen_seed to 1845438527 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -126033,8 +126063,8 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy (110 ms) -53: [----------] 3 tests from GromppDirectiveTest (213 ms total) +53: [ OK ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy (7 ms) +53: [----------] 3 tests from GromppDirectiveTest (14 ms total) 53: 53: [----------] 6 tests from InsertMoleculesTest 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration @@ -126138,7 +126168,7 @@ 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEmptyBoxConcentration_out.gro 53: 53: Output configuration contains 10 atoms in 10 residues -53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBoxConcentration (1 ms) +53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBoxConcentration (0 ms) 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox 53: Reading solute configuration 53: Initialising inter-atomic distances... @@ -126244,7 +126274,7 @@ 53: 53: Output configuration contains 6 atoms in 3 residues 53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (1 ms) -53: [----------] 6 tests from InsertMoleculesTest (9 ms total) +53: [----------] 6 tests from InsertMoleculesTest (8 ms total) 53: 53: [----------] 3 tests from MassRepartitioning 53: [ RUN ] MassRepartitioning.ValidCaseWorks @@ -126288,7 +126318,7 @@ 53: 53: [ OK ] GetIrTest.AcceptsKeyWithoutValue (1 ms) 53: [ RUN ] GetIrTest.RejectsValueWithoutKey -53: [ OK ] GetIrTest.RejectsValueWithoutKey (3 ms) +53: [ OK ] GetIrTest.RejectsValueWithoutKey (4 ms) 53: [ RUN ] GetIrTest.RejectsEmptyKeyAndEmptyValue 53: [ OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (4 ms) 53: [ RUN ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment @@ -126413,7 +126443,7 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (1 ms) +53: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (4 ms) 53: [ RUN ] GetIrTest.RejectsDuplicateOldAndNewKeys 53: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (2 ms) 53: [ RUN ] GetIrTest.AcceptsImplicitSolventNo @@ -126551,7 +126581,7 @@ 53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (1 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta 53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (1 ms) -53: [----------] 35 tests from GetIrTest (67 ms total) +53: [----------] 35 tests from GetIrTest (69 ms total) 53: 53: [----------] 6 tests from SolvateTest 53: [ RUN ] SolvateTest.cs_box_Works @@ -126682,7 +126712,7 @@ 53: 53: Processing topology 53: Adding line for 886 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_cp_p_Works_spc-and-methanol.top) -53: [ OK ] SolvateTest.cs_cp_p_Works (57 ms) +53: [ OK ] SolvateTest.cs_cp_p_Works (13 ms) 53: [ RUN ] SolvateTest.shell_Works 53: Reading solute configuration 53: Reading solvent configuration @@ -126773,7 +126803,7 @@ 53: Processing topology 53: Adding line for 1876 solvent molecules with resname (HOH) to topology file (/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) 53: Adding line for 2169 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) -53: [ OK ] SolvateTest.update_Topology_Works (216 ms) +53: [ OK ] SolvateTest.update_Topology_Works (50 ms) 53: [ RUN ] SolvateTest.cs_pdb_big_box_Works 53: Reading solvent configuration 53: @@ -126815,7 +126845,7 @@ 53: Number of solvent molecules: 221 53: 53: [ OK ] SolvateTest.cs_pdb_big_box_Works (5 ms) -53: [----------] 6 tests from SolvateTest (304 ms total) +53: [----------] 6 tests from SolvateTest (93 ms total) 53: 53: [----------] 1 test from TopDirTests 53: [ RUN ] TopDirTests.NamesArrayHasCorrectSize @@ -127128,19 +127158,19 @@ 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/14 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/15 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/15 (0 ms) -53: [----------] 16 tests from CorrectVelocity/MaxwellTest (10 ms total) +53: [----------] 16 tests from CorrectVelocity/MaxwellTest (9 ms total) 53: 53: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 -53: Setting the LD random seed to 1809577817 +53: Setting the LD random seed to -1213465476 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 (20 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 (5 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/1 -53: Setting the LD random seed to -337225275 -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/1 (37 ms) +53: Setting the LD random seed to -538443781 +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/1 (5 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/2 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -127162,7 +127192,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to 1654618109 +53: Setting the LD random seed to -1078198433 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127170,7 +127200,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -138744097 +53: Setting gen_seed to -336206008 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -127186,7 +127216,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/2 (76 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/2 (3 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/3 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -127208,7 +127238,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -615581537 +53: Setting the LD random seed to -134283777 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127216,7 +127246,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -524811 +53: Setting gen_seed to -554958995 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -127232,7 +127262,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/3 (3 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/3 (2 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -127254,7 +127284,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -537133313 +53: Setting the LD random seed to 1811841023 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127262,7 +127292,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -4753 +53: Setting gen_seed to -545103 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -127300,7 +127330,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -865109197 +53: Setting the LD random seed to -1652872449 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127308,7 +127338,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 1031411695 +53: Setting gen_seed to -339214353 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -127326,10 +127356,10 @@ 53: This run will generate roughly 0 Mb of data 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 (2 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 -53: Setting the LD random seed to 1083683821 +53: Setting the LD random seed to 796621039 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 (5 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/7 -53: Setting the LD random seed to -1952520540 +53: Setting the LD random seed to -320080450 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127337,15 +127367,15 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -281805378 +53: Setting gen_seed to -10027537 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/7 (5 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/8 -53: Setting the LD random seed to -2400289 -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/8 (4 ms) +53: Setting the LD random seed to -513 +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/8 (5 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/9 -53: Setting the LD random seed to -1640673 +53: Setting the LD random seed to -536875201 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127353,12 +127383,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 1542023131 +53: Setting gen_seed to -684720129 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/9 (6 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/9 (5 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/10 -53: Setting the LD random seed to 2009036574 +53: Setting the LD random seed to -67115017 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127366,12 +127396,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -402658305 +53: Setting gen_seed to -956366903 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/10 (5 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/10 (55 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/11 -53: Setting the LD random seed to -1023418434 +53: Setting the LD random seed to -402800645 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127379,12 +127409,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -1409351689 +53: Setting gen_seed to -33554566 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/11 (5 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/11 (180 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/12 -53: Setting the LD random seed to -337641800 +53: Setting the LD random seed to -270565633 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127392,12 +127422,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -3908869 +53: Setting gen_seed to -95240198 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/12 (5 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/12 (186 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/13 -53: Setting the LD random seed to -230703186 +53: Setting the LD random seed to -34159633 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127405,12 +127435,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -1350565895 +53: Setting gen_seed to -874621186 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/13 (5 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/13 (149 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/14 -53: Setting the LD random seed to 1073740789 +53: Setting the LD random seed to 1608414958 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127418,12 +127448,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 1874032383 +53: Setting gen_seed to -16831521 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/14 (6 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/14 (198 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/15 -53: Setting the LD random seed to -536977681 +53: Setting the LD random seed to -1141448892 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127431,10 +127461,10 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -1352697105 +53: Setting gen_seed to -79855621 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/15 (5 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/15 (129 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/16 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -127456,7 +127486,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -9714115 +53: Setting the LD random seed to -570962053 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127464,7 +127494,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -364335369 +53: Setting gen_seed to -1075875906 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -127480,7 +127510,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/16 (3 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/16 (177 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -127502,7 +127532,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -560070663 +53: Setting the LD random seed to -161751105 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127510,7 +127540,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -1076888889 +53: Setting gen_seed to -16830465 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -127526,16 +127556,16 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 (2 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 (162 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 -53: Setting the LD random seed to -1933331 +53: Setting the LD random seed to 2111467515 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 (5 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 (175 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 -53: Setting the LD random seed to -52452041 +53: Setting the LD random seed to -71579814 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127543,7 +127573,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -244588601 +53: Setting gen_seed to -335594530 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -127559,14 +127589,14 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 (5 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 (181 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/20 -53: Setting the LD random seed to -572531780 +53: Setting the LD random seed to -167837769 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/20 (4 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/20 (29 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -127588,7 +127618,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -285770265 +53: Setting the LD random seed to -1711297569 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127596,7 +127626,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -159711885 +53: Setting gen_seed to -1149304833 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -127612,18 +127642,18 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 (2 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 (117 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 -53: Setting the LD random seed to -173015553 +53: Setting the LD random seed to -139563396 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 (4 ms) -53: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest (228 ms total) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 (5 ms) +53: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest (1796 ms total) 53: 53: [----------] Global test environment tear-down -53: [==========] 215 tests from 15 test suites ran. (1471 ms total) +53: [==========] 215 tests from 15 test suites ran. (2553 ms total) 53: [ PASSED ] 175 tests. 53: [ SKIPPED ] 40 tests, listed below: 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_1_2_Pol_ @@ -127666,7 +127696,7 @@ 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVbonded_dl 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVrestraint_dl 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVtemp_dl -53/92 Test #53: GmxPreprocessTests ........................ Passed 1.49 sec +53/92 Test #53: GmxPreprocessTests ........................ Passed 2.57 sec test 54 Start 54: Pdb2gmx1Test @@ -127917,7 +127947,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128250,7 +128280,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128582,7 +128612,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (16 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128744,7 +128774,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128825,7 +128855,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128908,7 +128938,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (46 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (45 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129077,7 +129107,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129329,7 +129359,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (50 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (51 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129409,7 +129439,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (15 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129492,7 +129522,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (17 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129571,7 +129601,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (15 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129652,7 +129682,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (14 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129818,7 +129848,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129904,7 +129934,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129986,7 +130016,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -130070,7 +130100,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (17 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -130156,11 +130186,11 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (51 ms) -54: [----------] 30 tests from Oplsaa/Pdb2gmxTest (716 ms total) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (50 ms) +54: [----------] 30 tests from Oplsaa/Pdb2gmxTest (718 ms total) 54: 54: [----------] Global test environment tear-down -54: [==========] 30 tests from 1 test suite ran. (716 ms total) +54: [==========] 30 tests from 1 test suite ran. (718 ms total) 54: [ PASSED ] 30 tests. 54/92 Test #54: Pdb2gmx1Test .............................. Passed 0.73 sec test 55 @@ -130387,7 +130417,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (25 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -130606,7 +130636,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -130821,7 +130851,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -131038,7 +131068,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -131257,7 +131287,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (40 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (37 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -131916,7 +131946,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -132358,7 +132388,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (40 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (39 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -132574,7 +132604,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -133008,7 +133038,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -134103,7 +134133,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -134323,7 +134353,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -134546,7 +134576,7 @@ 55: 55: --------- ETON ESAELP ------------ 55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (39 ms) -55: [----------] 20 tests from G43a1/Pdb2gmxTest (499 ms total) +55: [----------] 20 tests from G43a1/Pdb2gmxTest (487 ms total) 55: 55: [----------] 20 tests from G53a6/Pdb2gmxTest 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -135003,7 +135033,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -135228,7 +135258,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -136145,7 +136175,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -136373,7 +136403,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -136603,7 +136633,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -136835,7 +136865,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (41 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (44 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -137061,7 +137091,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -137290,7 +137320,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -137515,7 +137545,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -137971,7 +138001,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (39 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (40 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -138200,7 +138230,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -138660,7 +138690,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -138890,7 +138920,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -139122,11 +139152,11 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (42 ms) -55: [----------] 20 tests from G53a6/Pdb2gmxTest (522 ms total) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (44 ms) +55: [----------] 20 tests from G53a6/Pdb2gmxTest (539 ms total) 55: 55: [----------] Global test environment tear-down -55: [==========] 40 tests from 2 test suites ran. (1022 ms total) +55: [==========] 40 tests from 2 test suites ran. (1027 ms total) 55: [ PASSED ] 40 tests. 55/92 Test #55: Pdb2gmx2Test .............................. Passed 1.04 sec test 56 @@ -139322,7 +139352,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -139598,7 +139628,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (59 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (57 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -139789,7 +139819,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (26 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (27 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -140074,8 +140104,8 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (100 ms) -56: [----------] 10 tests from Amber/Pdb2gmxTest (357 ms total) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (61 ms) +56: [----------] 10 tests from Amber/Pdb2gmxTest (319 ms total) 56: 56: [----------] 1 test from AmberTip4p/Pdb2gmxTest 56: [ RUN ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full @@ -140254,7 +140284,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (33 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -140355,7 +140385,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (38 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -140452,7 +140482,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (62 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -140840,7 +140870,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -141044,7 +141074,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -141146,7 +141176,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -141250,7 +141280,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (56 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (53 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -141340,8 +141370,8 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (12 ms) -56: [----------] 12 tests from Charmm/Pdb2gmxTest (381 ms total) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (11 ms) +56: [----------] 12 tests from Charmm/Pdb2gmxTest (312 ms total) 56: 56: [----------] 8 tests from ChainSep/Pdb2gmxTest 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file @@ -141455,7 +141485,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (22 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (20 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -141649,7 +141679,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (20 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (18 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -141761,7 +141791,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (21 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (20 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -141955,7 +141985,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (20 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (19 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -142073,7 +142103,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (21 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (20 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -142417,7 +142447,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (22 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (20 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -142568,8 +142598,8 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (19 ms) -56: [----------] 8 tests from ChainSep/Pdb2gmxTest (170 ms total) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (18 ms) +56: [----------] 8 tests from ChainSep/Pdb2gmxTest (159 ms total) 56: 56: [----------] 4 tests from ChainChanges/Pdb2gmxTest 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file @@ -142713,7 +142743,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (15 ms) +56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (13 ms) 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -142855,7 +142885,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (15 ms) +56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (13 ms) 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -142997,7 +143027,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (15 ms) +56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (13 ms) 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -143139,8 +143169,8 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (15 ms) -56: [----------] 4 tests from ChainChanges/Pdb2gmxTest (62 ms total) +56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (13 ms) +56: [----------] 4 tests from ChainChanges/Pdb2gmxTest (55 ms total) 56: 56: [----------] 4 tests from Cyclic/Pdb2gmxTest 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file @@ -143397,7 +143427,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (191 ms) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (183 ms) 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -143484,7 +143514,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (47 ms) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (45 ms) 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -143664,7 +143694,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (286 ms) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (277 ms) 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -143751,13 +143781,13 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (48 ms) -56: [----------] 4 tests from Cyclic/Pdb2gmxTest (573 ms total) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (46 ms) +56: [----------] 4 tests from Cyclic/Pdb2gmxTest (553 ms total) 56: 56: [----------] Global test environment tear-down -56: [==========] 39 tests from 6 test suites ran. (1558 ms total) +56: [==========] 39 tests from 6 test suites ran. (1413 ms total) 56: [ PASSED ] 39 tests. -56/92 Test #56: Pdb2gmx3Test .............................. Passed 1.57 sec +56/92 Test #56: Pdb2gmx3Test .............................. Passed 1.43 sec test 57 Start 57: CorrelationsTest @@ -143768,26 +143798,26 @@ 57: [----------] Global test environment set-up. 57: [----------] 10 tests from AutocorrTest 57: [ RUN ] AutocorrTest.EacNormal -57: [ OK ] AutocorrTest.EacNormal (29 ms) +57: [ OK ] AutocorrTest.EacNormal (30 ms) 57: [ RUN ] AutocorrTest.EacNoNormalize -57: [ OK ] AutocorrTest.EacNoNormalize (22 ms) +57: [ OK ] AutocorrTest.EacNoNormalize (21 ms) 57: [ RUN ] AutocorrTest.EacCos -57: [ OK ] AutocorrTest.EacCos (40 ms) +57: [ OK ] AutocorrTest.EacCos (46 ms) 57: [ RUN ] AutocorrTest.EacVector -57: [ OK ] AutocorrTest.EacVector (60 ms) +57: [ OK ] AutocorrTest.EacVector (56 ms) 57: [ RUN ] AutocorrTest.EacRcross 57: [ OK ] AutocorrTest.EacRcross (1 ms) 57: [ RUN ] AutocorrTest.EacP0 -57: [ OK ] AutocorrTest.EacP0 (61 ms) +57: [ OK ] AutocorrTest.EacP0 (56 ms) 57: [ RUN ] AutocorrTest.EacP1 -57: [ OK ] AutocorrTest.EacP1 (66 ms) +57: [ OK ] AutocorrTest.EacP1 (57 ms) 57: [ RUN ] AutocorrTest.EacP2 -57: [ OK ] AutocorrTest.EacP2 (128 ms) +57: [ OK ] AutocorrTest.EacP2 (129 ms) 57: [ RUN ] AutocorrTest.EacP3 57: [ OK ] AutocorrTest.EacP3 (2 ms) 57: [ RUN ] AutocorrTest.EacP4 -57: [ OK ] AutocorrTest.EacP4 (61 ms) -57: [----------] 10 tests from AutocorrTest (475 ms total) +57: [ OK ] AutocorrTest.EacP4 (63 ms) +57: [----------] 10 tests from AutocorrTest (467 ms total) 57: 57: [----------] 10 tests from ExpfitTest 57: [ RUN ] ExpfitTest.EffnEXP1 @@ -143818,9 +143848,9 @@ 57: [----------] 1 test from ManyAutocorrelationTest (0 ms total) 57: 57: [----------] Global test environment tear-down -57: [==========] 21 tests from 3 test suites ran. (508 ms total) +57: [==========] 21 tests from 3 test suites ran. (499 ms total) 57: [ PASSED ] 21 tests. -57/92 Test #57: CorrelationsTest .......................... Passed 0.52 sec +57/92 Test #57: CorrelationsTest .......................... Passed 0.51 sec test 58 Start 58: AnalysisDataUnitTests @@ -143855,7 +143885,7 @@ 58: [ OK ] AnalysisDataCommonTest/0.CanAddModuleAfterStoredData (0 ms) 58: [ RUN ] AnalysisDataCommonTest/0.LimitedStorageWorks 58: [ OK ] AnalysisDataCommonTest/0.LimitedStorageWorks (0 ms) -58: [----------] 8 tests from AnalysisDataCommonTest/0 (2 ms total) +58: [----------] 8 tests from AnalysisDataCommonTest/0 (1 ms total) 58: 58: [----------] 8 tests from AnalysisDataCommonTest/1, where TypeParam = gmx::test::(anonymous namespace)::DataSetsInputData 58: [ RUN ] AnalysisDataCommonTest/1.CallsModuleCorrectly @@ -143938,14 +143968,14 @@ 58: [ OK ] AverageModuleTest.CanCustomizeXAxis (0 ms) 58: [ RUN ] AverageModuleTest.CanCustomizeNonUniformXAxis 58: [ OK ] AverageModuleTest.CanCustomizeNonUniformXAxis (0 ms) -58: [----------] 6 tests from AverageModuleTest (3 ms total) +58: [----------] 6 tests from AverageModuleTest (2 ms total) 58: 58: [----------] 2 tests from FrameAverageModuleTest 58: [ RUN ] FrameAverageModuleTest.BasicTest 58: [ OK ] FrameAverageModuleTest.BasicTest (0 ms) 58: [ RUN ] FrameAverageModuleTest.HandlesMultipleDataSets 58: [ OK ] FrameAverageModuleTest.HandlesMultipleDataSets (0 ms) -58: [----------] 2 tests from FrameAverageModuleTest (1 ms total) +58: [----------] 2 tests from FrameAverageModuleTest (0 ms total) 58: 58: [----------] 7 tests from AnalysisHistogramSettingsTest 58: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromBins @@ -143998,7 +144028,7 @@ 58: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth (0 ms) 58: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins 58: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins (0 ms) -58: [----------] 4 tests from AbstractAverageHistogramTest (2 ms total) +58: [----------] 4 tests from AbstractAverageHistogramTest (1 ms total) 58: 58: [----------] 3 tests from LifetimeModuleTest 58: [ RUN ] LifetimeModuleTest.BasicTest @@ -144010,9 +144040,9 @@ 58: [----------] 3 tests from LifetimeModuleTest (1 ms total) 58: 58: [----------] Global test environment tear-down -58: [==========] 69 tests from 14 test suites ran. (22 ms total) +58: [==========] 69 tests from 14 test suites ran. (20 ms total) 58: [ PASSED ] 69 tests. -58/92 Test #58: AnalysisDataUnitTests ..................... Passed 0.04 sec +58/92 Test #58: AnalysisDataUnitTests ..................... Passed 0.03 sec test 59 Start 59: CoordinateIOTests @@ -144033,8 +144063,8 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (3 ms) -59: [----------] 1 test from OutputSelectorDeathTest (3 ms total) +59: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (2 ms) +59: [----------] 1 test from OutputSelectorDeathTest (2 ms total) 59: 59: [----------] 5 tests from TrajectoryFrameWriterTest 59: [ RUN ] TrajectoryFrameWriterTest.RejectsWrongFiletype @@ -144097,7 +144127,7 @@ 59: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (2 ms) 59: [ RUN ] TrajectoryFrameWriterTest.TNGOutputWorks 59: [ OK ] TrajectoryFrameWriterTest.TNGOutputWorks (0 ms) -59: [----------] 5 tests from TrajectoryFrameWriterTest (6 ms total) +59: [----------] 5 tests from TrajectoryFrameWriterTest (5 ms total) 59: 59: [----------] 5 tests from OutputAdapterContainer 59: [ RUN ] OutputAdapterContainer.MakeEmpty @@ -144195,7 +144225,7 @@ 59: using another file format for your input. 59: 59: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (1 ms) -59: [----------] 5 tests from SetAtomsTest (6 ms total) +59: [----------] 5 tests from SetAtomsTest (5 ms total) 59: 59: [----------] 2 tests from SetBothTimeTest 59: [ RUN ] SetBothTimeTest.StartTimeZeroWorks @@ -144606,7 +144636,7 @@ 59: [----------] 4 tests from ModuleSupported/NoOptionalOutput (4 ms total) 59: 59: [----------] Global test environment tear-down -59: [==========] 67 tests from 20 test suites ran. (49 ms total) +59: [==========] 67 tests from 20 test suites ran. (47 ms total) 59: [ PASSED ] 67 tests. 59/92 Test #59: CoordinateIOTests ......................... Passed 0.06 sec test 60 @@ -144630,7 +144660,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.ComputesSimpleAngles (2 ms) +60: [ OK ] AngleModuleTest.ComputesSimpleAngles (1 ms) 60: [ RUN ] AngleModuleTest.ComputesDihedrals 60: Analyzed topology coordinates 60: @@ -144774,7 +144804,7 @@ 60: Total number of atoms in clusters = 24 60: cmid: 2, cmax: 4, max_size: 6 60: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -60: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (2 ms) +60: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (1 ms) 60: [ RUN ] ClustsizeTest.NoMolShortCutoff 60: Reading frames from pdb file Reading frame 0 time 0.000 Group 0 ( SOL) has 24 elements 60: There is one group in the index @@ -144811,7 +144841,7 @@ 60: cmid: 2, cmax: 4, max_size: 2 60: 50%100%cmid: 2, cmax: 6, max_size: 2 60: 50%100%[ OK ] ClustsizeTest.MolCSize (1 ms) -60: [----------] 5 tests from ClustsizeTest (9 ms total) +60: [----------] 5 tests from ClustsizeTest (8 ms total) 60: 60: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest 60: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp @@ -144854,7 +144884,7 @@ 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading frame 0 time 0.000 Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 -60: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (6 ms) +60: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (5 ms) 60: [ RUN ] ConvertTrjModuleTest.WritesAtomSubset 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) @@ -144875,7 +144905,7 @@ 60: Reading frame 1 time 0.000 Last frame 1 time 0.000 60: Analyzed 2 frames, last time 0.000 60: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (1 ms) -60: [----------] 4 tests from ConvertTrjModuleTest (14 ms total) +60: [----------] 4 tests from ConvertTrjModuleTest (13 ms total) 60: 60: [----------] 6 tests from DistanceModuleTest 60: [ RUN ] DistanceModuleTest.ComputesDistances @@ -144992,13 +145022,13 @@ 60: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 60: Analyzed 26 frames, last time 0.050 60: There are 8 clusters containing 26 structures, highest framenr is 25 -60: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (1 ms) +60: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (2 ms) 60: [ RUN ] ExtractClusterModuleTest.WorksWithAtomSubset 60: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 60: Analyzed 26 frames, last time 0.050 60: There are 8 clusters containing 26 structures, highest framenr is 25 60: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (1 ms) -60: [----------] 2 tests from ExtractClusterModuleTest (2 ms total) +60: [----------] 2 tests from ExtractClusterModuleTest (4 ms total) 60: 60: [----------] 2 tests from FreeVolumeModuleTest 60: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolume @@ -145125,7 +145155,7 @@ 60: Molecular van der Waals volume assuming homogeneity: 0.1247 +/- 0.0000 nm^3 60: Fractional free volume 0.200 +/- 0.000 60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (48 ms) -60: [----------] 2 tests from FreeVolumeModuleTest (97 ms total) +60: [----------] 2 tests from FreeVolumeModuleTest (96 ms total) 60: 60: [----------] 13 tests from MsdModuleTest 60: [ RUN ] MsdModuleTest.threeDimensionalDiffusion @@ -145223,7 +145253,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -167773299 +60: Setting the LD random seed to -69740673 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145252,7 +145282,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.multipleGroupsWork (15 ms) +60: [ OK ] MsdModuleTest.multipleGroupsWork (17 ms) 60: [ RUN ] MsdModuleTest.subPicosecondTrajectoryWorks 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_subPicosecondTrajectoryWorks.mdp]: @@ -145292,7 +145322,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 0.200 Reading frame 3 time 0.300 Reading frame 4 time 0.400 Reading frame 5 time 0.500 Reading frame 6 time 0.600 Reading frame 7 time 0.700 Reading frame 8 time 0.800 Reading frame 9 time 0.900 Reading frame 10 time 1.000 Reading frame 11 time 1.100 Reading frame 12 time 1.200 Reading frame 13 time 1.300 Reading frame 14 time 1.400 Reading frame 15 time 1.500 Reading frame 16 time 1.600 Reading frame 17 time 1.700 Reading frame 18 time 1.800 Reading frame 19 time 1.900 Reading frame 20 time 2.000 Last frame 20 time 2.000 60: Analyzed 21 frames, last time 2.000 -60: Setting the LD random seed to -570462329 +60: Setting the LD random seed to -689178 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145321,7 +145351,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.subPicosecondTrajectoryWorks (14 ms) +60: [ OK ] MsdModuleTest.subPicosecondTrajectoryWorks (16 ms) 60: [ RUN ] MsdModuleTest.trestartLessThanDt 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.mdp]: @@ -145357,7 +145387,7 @@ 60: There were 5 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -1478770725 +60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -578814337 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145386,7 +145416,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.trestartLessThanDt (11 ms) +60: [ OK ] MsdModuleTest.trestartLessThanDt (12 ms) 60: [ RUN ] MsdModuleTest.trestartGreaterThanDt 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.mdp]: @@ -145424,7 +145454,7 @@ 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -16966545 +60: Setting the LD random seed to -67120137 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145453,7 +145483,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.trestartGreaterThanDt (14 ms) +60: [ OK ] MsdModuleTest.trestartGreaterThanDt (16 ms) 60: [ RUN ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.mdp]: @@ -145489,7 +145519,7 @@ 60: There were 5 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -1212154378 +60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -570429443 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145518,7 +145548,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt (11 ms) +60: [ OK ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt (12 ms) 60: [ RUN ] MsdModuleTest.molTest 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.mdp]: @@ -145556,7 +145586,7 @@ 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -957874305 +60: Setting the LD random seed to -30736901 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145585,7 +145615,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.molTest (13 ms) +60: [ OK ] MsdModuleTest.molTest (15 ms) 60: [ RUN ] MsdModuleTest.beginFit 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.mdp]: @@ -145625,7 +145655,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -838992514 +60: Setting the LD random seed to -1339393 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145654,7 +145684,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.beginFit (13 ms) +60: [ OK ] MsdModuleTest.beginFit (15 ms) 60: [ RUN ] MsdModuleTest.endFit 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.mdp]: @@ -145694,7 +145724,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -145039649 +60: Setting the LD random seed to -876618257 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145723,7 +145753,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.endFit (13 ms) +60: [ OK ] MsdModuleTest.endFit (15 ms) 60: [ RUN ] MsdModuleTest.notEnoughPointsForFitErrorEstimate 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.mdp]: @@ -145766,7 +145796,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to 1576400763 +60: Setting the LD random seed to 2142617565 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145795,8 +145825,8 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (14 ms) -60: [----------] 13 tests from MsdModuleTest (129 ms total) +60: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (16 ms) +60: [----------] 13 tests from MsdModuleTest (144 ms total) 60: 60: [----------] 9 tests from PairDistanceModuleTest 60: [ RUN ] PairDistanceModuleTest.ComputesAllDistances @@ -145916,7 +145946,7 @@ 60: using another file format for your input. 60: 60: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (1 ms) -60: [----------] 9 tests from PairDistanceModuleTest (10 ms total) +60: [----------] 9 tests from PairDistanceModuleTest (11 ms total) 60: 60: [----------] 5 tests from RdfModuleTest 60: [ RUN ] RdfModuleTest.BasicTest @@ -146066,7 +146096,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates -60: [ OK ] SasaModuleTest.HandlesSelectedResidues (2 ms) +60: [ OK ] SasaModuleTest.HandlesSelectedResidues (3 ms) 60: [ RUN ] SasaModuleTest.WritesConnollySurfaceWithSolute 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -146154,7 +146184,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates -60: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (3 ms) +60: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (4 ms) 60: [ RUN ] SasaModuleTest.HandlesDynamicCalculationGroup 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -146199,7 +146229,7 @@ 60: 60: Analyzed topology coordinates 60: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (3 ms) -60: [----------] 5 tests from SasaModuleTest (18 ms total) +60: [----------] 5 tests from SasaModuleTest (20 ms total) 60: 60: [----------] 8 tests from SelectModuleTest 60: [ RUN ] SelectModuleTest.BasicTest @@ -146316,7 +146346,7 @@ 60: using another file format for your input. 60: 60: [ OK ] SelectModuleTest.WritesResidueIndices (1 ms) -60: [----------] 8 tests from SelectModuleTest (11 ms total) +60: [----------] 8 tests from SelectModuleTest (12 ms total) 60: 60: [----------] 10 tests from SurfaceAreaTest 60: [ RUN ] SurfaceAreaTest.ComputesSinglePoint @@ -146339,7 +146369,7 @@ 60: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (1 ms) 60: [ RUN ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC 60: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (1 ms) -60: [----------] 10 tests from SurfaceAreaTest (5 ms total) +60: [----------] 10 tests from SurfaceAreaTest (6 ms total) 60: 60: [----------] 4 tests from TopologyInformation 60: [ RUN ] TopologyInformation.CantWorkWithoutReadingAFile @@ -146401,7 +146431,7 @@ 60: There were 4 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -60: Setting the LD random seed to -286589036 +60: Setting the LD random seed to -201365683 60: 60: Generated 330891 of the 330891 non-bonded parameter combinations 60: @@ -146415,8 +146445,8 @@ 60: Analysing Protein... 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (307 ms) -60: [----------] 4 tests from TopologyInformation (310 ms total) +60: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (286 ms) +60: [----------] 4 tests from TopologyInformation (288 ms total) 60: 60: [----------] 4 tests from TrajectoryModuleTest 60: [ RUN ] TrajectoryModuleTest.BasicTest @@ -146479,7 +146509,7 @@ 60: using another file format for your input. 60: 60: [ OK ] TrajectoryModuleTest.HandlesNoForces (1 ms) -60: [----------] 4 tests from TrajectoryModuleTest (5 ms total) +60: [----------] 4 tests from TrajectoryModuleTest (6 ms total) 60: 60: [----------] 5 tests from UnionFinderTest 60: [ RUN ] UnionFinderTest.WorksEmpty @@ -146763,7 +146793,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/7 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/7 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/8 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146862,7 +146892,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/10 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/10 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/11 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147324,7 +147354,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/24 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/24 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/25 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147456,7 +147486,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/28 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/28 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/29 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148050,7 +148080,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/46 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/46 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/47 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148248,7 +148278,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/52 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/52 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/53 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148347,7 +148377,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/55 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/55 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/56 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148446,7 +148476,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/58 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/58 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/59 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148743,7 +148773,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/67 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/67 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/68 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148974,7 +149004,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/74 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/74 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/75 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149799,7 +149829,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/99 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/99 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/100 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149931,7 +149961,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/103 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/103 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/104 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150459,7 +150489,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/119 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/119 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/120 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150624,7 +150654,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/124 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/124 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/125 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150855,7 +150885,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/131 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/131 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/132 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -150888,7 +150918,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/132 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/132 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/133 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -150921,7 +150951,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/133 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/133 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/134 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -150987,7 +151017,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/135 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/135 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/136 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151053,7 +151083,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/137 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/137 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/138 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151251,7 +151281,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/143 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/143 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/144 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151317,7 +151347,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/145 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/145 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/146 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151449,7 +151479,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/149 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/149 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/150 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151482,7 +151512,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/150 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/150 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/151 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151614,7 +151644,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/154 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/154 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/155 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151680,7 +151710,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/156 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/156 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/157 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151779,7 +151809,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/159 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/159 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/160 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151944,7 +151974,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/164 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/164 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/165 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152142,7 +152172,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/170 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/170 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/171 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152208,7 +152238,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/172 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/172 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/173 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152274,7 +152304,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/174 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/174 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/175 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152373,7 +152403,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/177 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/177 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/178 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152406,7 +152436,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/178 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/178 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/179 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152505,7 +152535,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/181 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/181 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/182 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152571,7 +152601,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/183 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/183 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/184 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152637,7 +152667,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/185 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/185 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/186 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152836,7 +152866,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/191 (9 ms) -60: [----------] 192 tests from MoleculeTests/DsspModuleTest (2265 ms total) +60: [----------] 192 tests from MoleculeTests/DsspModuleTest (2313 ms total) 60: 60: [----------] 3 tests from GyrateTests/GyrateModuleTest 60: [ RUN ] GyrateTests/GyrateModuleTest.Works/0 @@ -152850,14 +152880,14 @@ 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 -60: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (3 ms) +60: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (4 ms) 60: [ RUN ] GyrateTests/GyrateModuleTest.Works/2 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 -60: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (3 ms) -60: [----------] 3 tests from GyrateTests/GyrateModuleTest (11 ms total) +60: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (4 ms) +60: [----------] 3 tests from GyrateTests/GyrateModuleTest (12 ms total) 60: 60: [----------] 96 tests from HBondTests/HbondModuleTest 60: [ RUN ] HBondTests/HbondModuleTest.Works/0 @@ -152877,7 +152907,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/0 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/0 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/1 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152895,7 +152925,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/1 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/1 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/2 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152949,7 +152979,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/4 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/4 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/5 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152967,7 +152997,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/5 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/5 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/6 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153021,7 +153051,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/8 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/8 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/9 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153039,7 +153069,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/9 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/9 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/10 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153093,7 +153123,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/12 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/12 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/13 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153111,7 +153141,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/13 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/13 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/14 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153165,7 +153195,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/16 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/16 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/17 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153183,7 +153213,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/17 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/17 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/18 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153237,7 +153267,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/20 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/20 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/21 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153255,7 +153285,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/21 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/21 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/22 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153309,7 +153339,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/24 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/24 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/25 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153327,7 +153357,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/25 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/25 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/26 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153381,7 +153411,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/28 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/28 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/29 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153399,7 +153429,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/29 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/29 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/30 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153454,7 +153484,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/32 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/32 (33 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/33 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153473,7 +153503,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/33 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/33 (30 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/34 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153492,7 +153522,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/34 (32 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/34 (31 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/35 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153530,7 +153560,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/36 (32 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/36 (31 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/37 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153549,7 +153579,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/37 (31 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/37 (30 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/38 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153568,7 +153598,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/38 (32 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/38 (31 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/39 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153587,7 +153617,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/39 (32 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/39 (29 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/40 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153606,7 +153636,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/40 (32 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/40 (31 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/41 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153625,7 +153655,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/41 (32 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/41 (30 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/42 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153644,7 +153674,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/42 (32 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/42 (31 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/43 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153663,7 +153693,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/43 (31 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/43 (30 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/44 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153682,7 +153712,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/44 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/44 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/45 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153701,7 +153731,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/45 (32 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/45 (30 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/46 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153720,7 +153750,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/46 (32 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/46 (30 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/47 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153739,7 +153769,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/47 (30 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/47 (29 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/48 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153759,7 +153789,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/48 (32 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/48 (31 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/49 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153779,7 +153809,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/49 (31 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/49 (30 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/50 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153799,7 +153829,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/50 (32 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/50 (31 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/51 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153819,7 +153849,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/51 (32 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/51 (30 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/52 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153839,7 +153869,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/52 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/52 (31 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/53 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153859,7 +153889,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/53 (32 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/53 (30 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/54 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153879,7 +153909,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/54 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/54 (31 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/55 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153899,7 +153929,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/55 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/55 (30 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/56 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153919,7 +153949,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/56 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/56 (31 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/57 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153939,7 +153969,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/57 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/57 (30 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/58 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153959,7 +153989,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/58 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/58 (31 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/59 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153979,7 +154009,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/59 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/59 (29 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/60 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153999,7 +154029,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/60 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/60 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/61 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154019,7 +154049,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/61 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/61 (30 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/62 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154039,7 +154069,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/62 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/62 (31 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/63 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154059,7 +154089,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/63 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/63 (29 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/64 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154077,7 +154107,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/64 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/64 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/65 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154095,7 +154125,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/65 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/65 (31 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/66 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154113,7 +154143,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/66 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/66 (31 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/67 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154131,7 +154161,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/67 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/67 (31 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/68 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154149,7 +154179,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/68 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/68 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/69 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154167,7 +154197,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/69 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/69 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/70 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154185,7 +154215,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/70 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/70 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/71 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154203,7 +154233,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/71 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/71 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/72 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154221,7 +154251,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/72 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/72 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/73 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154239,7 +154269,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/73 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/73 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/74 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154257,7 +154287,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/74 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/74 (31 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/75 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154275,7 +154305,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/75 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/75 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/76 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154293,7 +154323,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/76 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/76 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/77 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154329,7 +154359,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/78 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/78 (31 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/79 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154347,7 +154377,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/79 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/79 (31 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/80 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154365,7 +154395,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/80 (32 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/80 (31 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/81 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154455,7 +154485,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/85 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/85 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/86 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154509,7 +154539,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/88 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/88 (31 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/89 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154527,7 +154557,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/89 (32 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/89 (31 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/90 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154545,7 +154575,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/90 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/90 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/91 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154599,7 +154629,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/93 (32 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/93 (31 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/94 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154617,7 +154647,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/94 (32 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/94 (31 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/95 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154635,8 +154665,8 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/95 (33 ms) -60: [----------] 96 tests from HBondTests/HbondModuleTest (2607 ms total) +60: [ OK ] HBondTests/HbondModuleTest.Works/95 (32 ms) +60: [----------] 96 tests from HBondTests/HbondModuleTest (2506 ms total) 60: 60: [----------] 4 tests from MoleculeTests/ScatteringModule 60: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/0 @@ -154694,7 +154724,7 @@ 60: DOI: 10.1107/S0567739468000550 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (197 ms) +60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (192 ms) 60: [ RUN ] MoleculeTests/ScatteringModule.MCMode/0 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 60: Last frame 0 time 0.000 @@ -154750,13 +154780,13 @@ 60: DOI: 10.1107/S0567739468000550 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (44 ms) -60: [----------] 4 tests from MoleculeTests/ScatteringModule (254 ms total) +60: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (42 ms) +60: [----------] 4 tests from MoleculeTests/ScatteringModule (248 ms total) 60: 60: [----------] Global test environment tear-down -60: [==========] 393 tests from 21 test suites ran. (5842 ms total) +60: [==========] 393 tests from 21 test suites ran. (5781 ms total) 60: [ PASSED ] 393 tests. -60/92 Test #60: TrajectoryAnalysisUnitTests ............... Passed 5.87 sec +60/92 Test #60: TrajectoryAnalysisUnitTests ............... Passed 5.80 sec test 61 Start 61: EnergyAnalysisUnitTests @@ -154825,7 +154855,7 @@ 61: Potential -34142.2 39 228.993 -62.8906 (kJ/mol) 61: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 61: Total Energy -28009.8 39 258.637 -63.1577 (kJ/mol) -61: [ OK ] EnergyTest.ExtractEnergy (1 ms) +61: [ OK ] EnergyTest.ExtractEnergy (2 ms) 61: [ RUN ] EnergyTest.ExtractEnergyByNumber 61: Opened /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: @@ -154884,7 +154914,7 @@ 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: Box-Z 2.92457 0.0054 0.0151558 0.0234974 (nm) 61: Volume 25.0162 0.14 0.386769 0.598615 (nm^3) -61: [ OK ] EnergyTest.ExtractEnergyMixed (1 ms) +61: [ OK ] EnergyTest.ExtractEnergyMixed (2 ms) 61: [ RUN ] EnergyTest.ExtractEnergyWithNumberInName 61: Opened /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests/ener_numberInName.edr as single precision energy file 61: @@ -154940,7 +154970,7 @@ 61: LJ (SR) -14.1095 -- 0.384124 0.932214 (kJ/mol) 61: 1/Viscosity 57767.2 -- 10666.2 -25998 (m s/kg) 61: [ OK ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber (0 ms) -61: [----------] 5 tests from EnergyTest (6 ms total) +61: [----------] 5 tests from EnergyTest (8 ms total) 61: 61: [----------] 3 tests from ViscosityTest 61: [ RUN ] ViscosityTest.EinsteinViscosity @@ -154966,7 +154996,7 @@ 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: 61: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -61: [ OK ] ViscosityTest.EinsteinViscosity (39 ms) +61: [ OK ] ViscosityTest.EinsteinViscosity (43 ms) 61: [ RUN ] ViscosityTest.EinsteinViscosityIntegral 61: Opened /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -155014,13 +155044,13 @@ 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: 61: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -61: [ OK ] ViscosityTest.EinsteinViscosityDefaultArguments (34 ms) -61: [----------] 3 tests from ViscosityTest (108 ms total) +61: [ OK ] ViscosityTest.EinsteinViscosityDefaultArguments (35 ms) +61: [----------] 3 tests from ViscosityTest (114 ms total) 61: 61: [----------] Global test environment tear-down -61: [==========] 12 tests from 5 test suites ran. (127 ms total) +61: [==========] 12 tests from 5 test suites ran. (134 ms total) 61: [ PASSED ] 12 tests. -61/92 Test #61: EnergyAnalysisUnitTests ................... Passed 0.14 sec +61/92 Test #61: EnergyAnalysisUnitTests ................... Passed 0.15 sec test 62 Start 62: ToolUnitTests @@ -155060,7 +155090,7 @@ 62: 62: 62: There were 4 NOTEs -62: Setting the LD random seed to 2059317957 +62: Setting the LD random seed to -591745241 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -155090,7 +155120,7 @@ 62: comm-mode = Linear 62: nstcomm = 100 62: bd-fric = 0 -62: ld-seed = 2059317957 +62: ld-seed = -591745241 62: emtol = 10 62: emstep = 0.01 62: niter = 20 @@ -157999,7 +158029,7 @@ 62: [ RUN ] DumpTest.WorksWithTprAndMdpWriting 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -62: [ OK ] DumpTest.WorksWithTprAndMdpWriting (1 ms) +62: [ OK ] DumpTest.WorksWithTprAndMdpWriting (0 ms) 62: [----------] 2 tests from DumpTest (7 ms total) 62: 62: [----------] 3 tests from HelpwritingTest @@ -158221,7 +158251,7 @@ 62: 62: 62: There were 4 NOTEs -62: Setting the LD random seed to -371196436 +62: Setting the LD random seed to 2078080894 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -158241,7 +158271,7 @@ 62: [ OK ] ReportMethodsTest.WritesCorrectHeadersUnformatted (0 ms) 62: [ RUN ] ReportMethodsTest.WritesCorrectInformation 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ReportMethodsTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -62: [ OK ] ReportMethodsTest.WritesCorrectInformation (5 ms) +62: [ OK ] ReportMethodsTest.WritesCorrectInformation (0 ms) 62: [ RUN ] ReportMethodsTest.ToolEndToEndTest 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ReportMethodsTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 62: section: Methods @@ -158254,8 +158284,8 @@ 62: The Cut-off algorithm was used for electrostatic interactions. 62: with a cut-off of 1 nm. 62: A single cut-off of 1.1 nm was used for Van der Waals interactions. -62: [ OK ] ReportMethodsTest.ToolEndToEndTest (0 ms) -62: [----------] 4 tests from ReportMethodsTest (5 ms total) +62: [ OK ] ReportMethodsTest.ToolEndToEndTest (3 ms) +62: [----------] 4 tests from ReportMethodsTest (4 ms total) 62: 62: [----------] 4 tests from ConvertTprTest 62: [ RUN ] ConvertTprTest.ExtendRuntimeExtensionTest @@ -158294,7 +158324,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended_again.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -62: Setting the LD random seed to 2080112511 +62: Setting the LD random seed to 16717549 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -158344,7 +158374,7 @@ 62: Run end step 200000 62: Run end time 200 ps 62: -62: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (374 ms) +62: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (289 ms) 62: [ RUN ] ConvertTprTest.UntilRuntimeExtensionTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.mdp]: @@ -158379,7 +158409,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -62: Setting the LD random seed to -1148457809 +62: Setting the LD random seed to -272765058 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -158411,7 +158441,7 @@ 62: Run end step 100000 62: Run end time 100 ps 62: -62: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (384 ms) +62: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (382 ms) 62: [ RUN ] ConvertTprTest.nstepRuntimeExtensionTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.mdp]: @@ -158447,7 +158477,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 62: Setting nsteps to 102 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -62: Setting the LD random seed to -268478539 +62: Setting the LD random seed to -1745028161 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -158478,7 +158508,7 @@ 62: Run end step 102 62: Run end time 0.102 ps 62: -62: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (465 ms) +62: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (358 ms) 62: [ RUN ] ConvertTprTest.generateVelocitiesTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.mdp]: @@ -158513,7 +158543,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_new_velocities.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -62: Setting the LD random seed to -1619005635 +62: Setting the LD random seed to -17246291 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -158527,8 +158557,8 @@ 62: Analysing Protein... 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] ConvertTprTest.generateVelocitiesTest (315 ms) -62: [----------] 4 tests from ConvertTprTest (1540 ms total) +62: [ OK ] ConvertTprTest.generateVelocitiesTest (349 ms) +62: [----------] 4 tests from ConvertTprTest (1379 ms total) 62: 62: [----------] 1 test from ConvertTprNoVelocityTest 62: [ RUN ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest @@ -158566,7 +158596,7 @@ 62: 62: There were 4 NOTEs 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -62: Setting the LD random seed to -335651848 +62: Setting the LD random seed to 1303342573 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -158578,8 +158608,8 @@ 62: Analysing Protein... 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest (329 ms) -62: [----------] 1 test from ConvertTprNoVelocityTest (329 ms total) +62: [ OK ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest (346 ms) +62: [----------] 1 test from ConvertTprNoVelocityTest (346 ms total) 62: 62: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr @@ -158674,7 +158704,7 @@ 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' -62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_g96 (0 ms) +62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_g96 (1 ms) 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_trr 62: Will write trr: Trajectory in portable xdr format 62: Group 0 ( System) has 6 elements @@ -158767,7 +158797,7 @@ 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' 62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 (0 ms) -62: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (8 ms total) +62: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (10 ms total) 62: 62: [----------] 30 tests from Works/TrjconvDumpTest 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00 @@ -158834,7 +158864,7 @@ 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. -62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time__1_00 (1 ms) +62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time__1_00 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -158872,7 +158902,7 @@ 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. -62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_1_00 (0 ms) +62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_1_00 (1 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_999999_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -159133,12 +159163,12 @@ 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 (0 ms) -62: [----------] 30 tests from Works/TrjconvDumpTest (19 ms total) +62: [----------] 30 tests from Works/TrjconvDumpTest (16 ms total) 62: 62: [----------] Global test environment tear-down -62: [==========] 63 tests from 8 test suites ran. (2537 ms total) +62: [==========] 63 tests from 8 test suites ran. (2344 ms total) 62: [ PASSED ] 63 tests. -62/92 Test #62: ToolUnitTests ............................. Passed 2.55 sec +62/92 Test #62: ToolUnitTests ............................. Passed 2.36 sec test 63 Start 63: ToolWithLeaksUnitTests @@ -159199,7 +159229,7 @@ 63: Reduced ilist LJ14 from 399 to 107 entries 63: Reduced block excls from 156 to 75 index-, 1828 to 635 a-entries 63: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_selectIndexTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -63: Setting the LD random seed to -1758462605 +63: Setting the LD random seed to -277203273 63: 63: Generated 330891 of the 330891 non-bonded parameter combinations 63: @@ -159214,8 +159244,8 @@ 63: 63: This run will generate roughly 0 Mb of data 63: Selected 2: 'Protein-H' -63: [ OK ] ConvertTprTest.selectIndexTest (331 ms) -63: [----------] 1 test from ConvertTprTest (331 ms total) +63: [ OK ] ConvertTprTest.selectIndexTest (306 ms) +63: [----------] 1 test from ConvertTprTest (306 ms total) 63: 63: [----------] 1 test from ConvertTprNoVelocityTest 63: [ RUN ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity @@ -159272,7 +159302,7 @@ 63: Reduced ilist LJ14 from 399 to 107 entries 63: Reduced block excls from 156 to 75 index-, 1828 to 635 a-entries 63: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_selectIndexTestWithoutVelocity_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -63: Setting the LD random seed to -151802498 +63: Setting the LD random seed to -101997345 63: 63: Generated 330891 of the 330891 non-bonded parameter combinations 63: @@ -159285,13 +159315,13 @@ 63: 63: This run will generate roughly 0 Mb of data 63: Selected 2: 'Protein-H' -63: [ OK ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity (300 ms) -63: [----------] 1 test from ConvertTprNoVelocityTest (300 ms total) +63: [ OK ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity (304 ms) +63: [----------] 1 test from ConvertTprNoVelocityTest (304 ms total) 63: 63: [----------] Global test environment tear-down -63: [==========] 2 tests from 2 test suites ran. (631 ms total) +63: [==========] 2 tests from 2 test suites ran. (610 ms total) 63: [ PASSED ] 2 tests. -63/92 Test #63: ToolWithLeaksUnitTests .................... Passed 0.64 sec +63/92 Test #63: ToolWithLeaksUnitTests .................... Passed 0.62 sec test 64 Start 64: FileIOTests @@ -159355,8 +159385,8 @@ 64: Converted a 4x3 matrix with 4 levels to reals 64: [ OK ] MatioTest.CanConvertToNewRealMatrix (0 ms) 64: [ RUN ] MatioTest.CanReadSingleMatrixAfterWriting -64: 33% 66%100% 33% 66%100%[ OK ] MatioTest.CanReadSingleMatrixAfterWriting (2 ms) -64: [----------] 4 tests from MatioTest (2 ms total) +64: 33% 66%100% 33% 66%100%[ OK ] MatioTest.CanReadSingleMatrixAfterWriting (1 ms) +64: [----------] 4 tests from MatioTest (1 ms total) 64: 64: [----------] 3 tests from MrcSerializer 64: [ RUN ] MrcSerializer.DefaultHeaderValuesAreSet @@ -160226,7 +160256,7 @@ 64: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (1 ms total) 64: 64: [----------] Global test environment tear-down -64: [==========] 421 tests from 17 test suites ran. (13 ms total) +64: [==========] 421 tests from 17 test suites ran. (11 ms total) 64: [ PASSED ] 421 tests. 64/92 Test #64: FileIOTests ............................... Passed 0.03 sec test 65 @@ -160311,23 +160341,23 @@ 65: 65: [----------] 15 tests from NeighborhoodSearchTest 65: [ RUN ] NeighborhoodSearchTest.SimpleSearch -65: [ OK ] NeighborhoodSearchTest.SimpleSearch (13 ms) +65: [ OK ] NeighborhoodSearchTest.SimpleSearch (10 ms) 65: [ RUN ] NeighborhoodSearchTest.SimpleSearchXY -65: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (15 ms) +65: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (11 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchBox -65: [ OK ] NeighborhoodSearchTest.GridSearchBox (2 ms) +65: [ OK ] NeighborhoodSearchTest.GridSearchBox (1 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchTriclinic -65: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (7 ms) +65: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (5 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearch2DPBC -65: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (3 ms) +65: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (2 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchNoPBC -65: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (1 ms) +65: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (0 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchXYBox -65: [ OK ] NeighborhoodSearchTest.GridSearchXYBox (2 ms) +65: [ OK ] NeighborhoodSearchTest.GridSearchXYBox (1 ms) 65: [ RUN ] NeighborhoodSearchTest.SimpleSelfPairsSearch 65: [ OK ] NeighborhoodSearchTest.SimpleSelfPairsSearch (0 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSelfPairsSearch -65: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (28 ms) +65: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (25 ms) 65: [ RUN ] NeighborhoodSearchTest.HandlesConcurrentSearches 65: [ OK ] NeighborhoodSearchTest.HandlesConcurrentSearches (0 ms) 65: [ RUN ] NeighborhoodSearchTest.HandlesNoPBC @@ -160340,7 +160370,7 @@ 65: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (2 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchExclusions 65: [ OK ] NeighborhoodSearchTest.GridSearchExclusions (0 ms) -65: [----------] 15 tests from NeighborhoodSearchTest (79 ms total) +65: [----------] 15 tests from NeighborhoodSearchTest (63 ms total) 65: 65: [----------] 13 tests from PositionCalculationTest 65: [ RUN ] PositionCalculationTest.ComputesAtomPositions @@ -160369,7 +160399,7 @@ 65: [ OK ] PositionCalculationTest.HandlesIdenticalStaticCalculations (0 ms) 65: [ RUN ] PositionCalculationTest.HandlesOverlappingStaticCalculations 65: [ OK ] PositionCalculationTest.HandlesOverlappingStaticCalculations (0 ms) -65: [----------] 13 tests from PositionCalculationTest (2 ms total) +65: [----------] 13 tests from PositionCalculationTest (3 ms total) 65: 65: [----------] 33 tests from SelectionCollectionTest 65: [ RUN ] SelectionCollectionTest.HandlesNoSelections @@ -160438,7 +160468,7 @@ 65: [ OK ] SelectionCollectionTest.CanCopyEmptyCollection (0 ms) 65: [ RUN ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately 65: [ OK ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately (0 ms) -65: [----------] 33 tests from SelectionCollectionTest (9 ms total) +65: [----------] 33 tests from SelectionCollectionTest (10 ms total) 65: 65: [----------] 14 tests from SelectionCollectionInteractiveTest 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesBasicInput @@ -160521,11 +160551,11 @@ 65: [ RUN ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword 65: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (1 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPermuteModifier -65: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (1 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPlusModifier 65: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesMergeModifier -65: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (1 ms) 65: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndCharges 65: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (0 ms) 65: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology @@ -160605,14 +160635,14 @@ 65: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 65: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 (0 ms) 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation -65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (0 ms) +65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (1 ms) 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation 65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (1 ms) 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent 65: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (0 ms) 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation 65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (1 ms) -65: [----------] 70 tests from SelectionCollectionDataTest (39 ms total) +65: [----------] 70 tests from SelectionCollectionDataTest (40 ms total) 65: 65: [----------] 17 tests from SelectionOptionTest 65: [ RUN ] SelectionOptionTest.ParsesSimpleSelection @@ -160670,12 +160700,12 @@ 65: [ OK ] SelectionFileOptionTest.GivesErrorWithNonExistentFile (0 ms) 65: [ RUN ] SelectionFileOptionTest.GivesErrorWithMultipleFiles 65: [ OK ] SelectionFileOptionTest.GivesErrorWithMultipleFiles (0 ms) -65: [----------] 9 tests from SelectionFileOptionTest (3 ms total) +65: [----------] 9 tests from SelectionFileOptionTest (2 ms total) 65: 65: [----------] Global test environment tear-down -65: [==========] 201 tests from 11 test suites ran. (146 ms total) +65: [==========] 201 tests from 11 test suites ran. (132 ms total) 65: [ PASSED ] 201 tests. -65/92 Test #65: SelectionUnitTests ........................ Passed 0.16 sec +65/92 Test #65: SelectionUnitTests ........................ Passed 0.15 sec test 66 Start 66: MdrunOutputTests @@ -160686,8 +160716,8 @@ 66: [----------] Global test environment set-up. 66: [----------] 1 test from MdrunTest 66: [ RUN ] MdrunTest.WritesHelp -66: [ OK ] MdrunTest.WritesHelp (28 ms) -66: [----------] 1 test from MdrunTest (28 ms total) +66: [ OK ] MdrunTest.WritesHelp (21 ms) +66: [----------] 1 test from MdrunTest (21 ms total) 66: 66: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput 66: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 @@ -160720,7 +160750,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc2' 66: 1 steps, 0.0 ps. -66: Setting the LD random seed to 2088613855 +66: Setting the LD random seed to -71303361 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -160743,9 +160773,9 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.018 0.009 198.9 +66: Time: 1.913 0.956 200.0 66: (ns/day) (hour/ns) -66: Performance: 18.821 1.275 +66: Performance: 0.181 132.826 66: Reading frame 0 time 0.000 66: # Atoms 6 66: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -160760,7 +160790,7 @@ 66: Forces 0 66: Box 2 0.001 66: Checking file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.xtc -66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (15 ms) +66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (961 ms) 66: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 66: Generating 1-4 interactions: fudge = 0.5 66: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -160791,7 +160821,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc2' 66: 1 steps, 0.0 ps. -66: Setting the LD random seed to -17103105 +66: Setting the LD random seed to 805140479 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -160814,9 +160844,9 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.039 0.019 199.5 +66: Time: 1.537 0.768 200.0 66: (ns/day) (hour/ns) -66: Performance: 8.898 2.697 +66: Performance: 0.225 106.733 66: Reading frame 0 time 0.000 66: # Atoms 6 66: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -160831,7 +160861,7 @@ 66: Forces 0 66: Box 2 0.001 66: Checking file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.xtc -66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (24 ms) +66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (773 ms) 66: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 66: Generating 1-4 interactions: fudge = 0.5 66: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -160862,7 +160892,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc2' 66: 1 steps, 0.0 ps. -66: Setting the LD random seed to -708837891 +66: Setting the LD random seed to -874252312 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -160885,9 +160915,9 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.012 0.006 198.5 +66: Time: 0.006 0.003 197.1 66: (ns/day) (hour/ns) -66: Performance: 27.580 0.870 +66: Performance: 54.991 0.436 66: Reading frame 0 time 0.000 66: # Atoms 3 66: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -160902,8 +160932,8 @@ 66: Forces 0 66: Box 2 0.001 66: Checking file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.xtc -66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (11 ms) -66: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (51 ms total) +66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (7 ms) +66: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (1742 ms total) 66: 66: [----------] 2 tests from Argon12/OutputFiles 66: [ RUN ] Argon12/OutputFiles.FilesArePresent/0 @@ -160957,10 +160987,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.015 0.008 198.7 +66: Time: 0.008 0.004 197.7 66: (ns/day) (hour/ns) -66: Performance: 190.259 0.126 -66: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (12 ms) +66: Performance: 363.221 0.066 +66: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (8 ms) 66: [ RUN ] Argon12/OutputFiles.FilesArePresent/1 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]: @@ -161012,11 +161042,11 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.019 0.009 199.1 +66: Time: 0.009 0.005 198.9 66: (ns/day) (hour/ns) -66: Performance: 155.065 0.155 -66: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (13 ms) -66: [----------] 2 tests from Argon12/OutputFiles (26 ms total) +66: Performance: 318.888 0.075 +66: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (9 ms) +66: [----------] 2 tests from Argon12/OutputFiles (17 ms total) 66: 66: [----------] 3 tests from MdrunCanWrite/Trajectories 66: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 @@ -161043,7 +161073,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 6 steps, 0.0 ps. -66: Setting the LD random seed to -270600199 +66: Setting the LD random seed to 1573036015 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -161066,10 +161096,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.018 0.009 198.7 +66: Time: 0.014 0.007 199.1 66: (ns/day) (hour/ns) -66: Performance: 66.650 0.360 -66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (15 ms) +66: Performance: 83.883 0.286 +66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (12 ms) 66: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: @@ -161094,7 +161124,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 6 steps, 0.0 ps. -66: Setting the LD random seed to -173278209 +66: Setting the LD random seed to -729956545 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -161117,10 +161147,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.014 0.007 198.3 +66: Time: 0.012 0.006 198.8 66: (ns/day) (hour/ns) -66: Performance: 84.639 0.284 -66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (13 ms) +66: Performance: 99.059 0.242 +66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (11 ms) 66: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: @@ -161145,7 +161175,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 6 steps, 0.0 ps. -66: Setting the LD random seed to 2012871365 +66: Setting the LD random seed to -201883681 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -161168,11 +161198,11 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.011 0.006 198.6 +66: Time: 0.007 0.004 197.1 66: (ns/day) (hour/ns) -66: Performance: 105.367 0.228 -66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (12 ms) -66: [----------] 3 tests from MdrunCanWrite/Trajectories (42 ms total) +66: Performance: 164.572 0.146 +66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (9 ms) +66: [----------] 3 tests from MdrunCanWrite/Trajectories (34 ms total) 66: 66: [----------] 3 tests from MdrunCanWrite/NptTrajectories 66: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 @@ -161199,7 +161229,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 2 steps, 0.0 ps. -66: Setting the LD random seed to -540147845 +66: Setting the LD random seed to 798871287 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -161222,10 +161252,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.011 0.006 198.0 +66: Time: 0.006 0.003 197.6 66: (ns/day) (hour/ns) -66: Performance: 45.770 0.524 -66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (11 ms) +66: Performance: 84.796 0.283 +66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (8 ms) 66: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 66: 66: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1_input.mdp]: @@ -161258,7 +161288,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 2 steps, 0.0 ps. -66: Setting the LD random seed to -245573634 +66: Setting the LD random seed to -674373685 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -161281,10 +161311,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.010 0.005 197.9 +66: Time: 0.006 0.003 196.8 66: (ns/day) (hour/ns) -66: Performance: 49.186 0.488 -66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (10 ms) +66: Performance: 91.374 0.263 +66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (8 ms) 66: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: @@ -161309,7 +161339,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 2 steps, 0.0 ps. -66: Setting the LD random seed to 2140862462 +66: Setting the LD random seed to -554240005 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -161332,16 +161362,16 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.010 0.005 197.7 +66: Time: 0.006 0.003 196.8 66: (ns/day) (hour/ns) -66: Performance: 52.903 0.454 -66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (10 ms) -66: [----------] 3 tests from MdrunCanWrite/NptTrajectories (33 ms total) +66: Performance: 91.259 0.263 +66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (8 ms) +66: [----------] 3 tests from MdrunCanWrite/NptTrajectories (24 ms total) 66: 66: [----------] Global test environment tear-down -66: [==========] 12 tests from 5 test suites ran. (304 ms total) +66: [==========] 12 tests from 5 test suites ran. (1910 ms total) 66: [ PASSED ] 12 tests. -66/92 Test #66: MdrunOutputTests .......................... Passed 0.32 sec +66/92 Test #66: MdrunOutputTests .......................... Passed 1.92 sec test 67 Start 67: MdrunModulesTests @@ -161379,7 +161409,7 @@ 67: Maximum force = 4.50998690851897e+03 on atom 3 67: Norm of force = 1.68168494163492e+03 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -420619393 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -35991557 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: @@ -161415,7 +161445,7 @@ 67: Maximum force = 7.39548334240075e+03 on atom 2 67: Norm of force = 2.78250777177324e+03 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 2109601548 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -545325106 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: @@ -161457,14 +161487,14 @@ 67: Maximum force = 6.13219949575544e+03 on atom 2 67: Norm of force = 1.77021426574818e+03 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -198725896 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -135274501 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (5 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (4 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff 67: 67: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. @@ -161497,7 +161527,7 @@ 67: Maximum force = 4.50998690851897e+03 on atom 3 67: Norm of force = 1.68168494163492e+03 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 1543392759 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -352344527 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: @@ -161533,7 +161563,7 @@ 67: Maximum force = 6.78276504921089e+03 on atom 2 67: Norm of force = 1.96088640980697e+03 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -618201089 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -35127809 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: @@ -161544,7 +161574,7 @@ 67: [ RUN ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch 67: 67: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -67: Setting the LD random seed to -943735275 +67: Setting the LD random seed to -732038273 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: @@ -161579,7 +161609,7 @@ 67: Consider using -pin on (and -pinoffset in case you run multiple jobs). 67: starting mdrun 'Argon' 67: 2 steps, 0.0 ps. -67: Setting the LD random seed to -2759561 +67: Setting the LD random seed to -562040933 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: @@ -161600,9 +161630,9 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.014 0.007 198.7 +67: Time: 0.010 0.005 198.3 67: (ns/day) (hour/ns) -67: Performance: 37.613 0.638 +67: Performance: 50.985 0.471 67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 67: Overriding nsteps with value passed on the command line: 4 steps, 0.004 ps @@ -161622,12 +161652,12 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.011 0.005 198.3 +67: Time: 0.006 0.003 197.9 67: (ns/day) (hour/ns) -67: Performance: 78.948 0.304 +67: Performance: 140.755 0.171 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (19 ms) -67: [----------] 9 tests from DensityFittingTest (58 ms total) +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (14 ms) +67: [----------] 9 tests from DensityFittingTest (52 ms total) 67: 67: [----------] 4 tests from MimicTest 67: [ RUN ] MimicTest.OneQuantumMol @@ -161668,15 +161698,15 @@ 67: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 23 % of the run time was spent in pair search, +67: NOTE: 17 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.000 0.000 184.4 +67: Time: 0.000 0.000 158.0 67: (ns/day) (hour/ns) -67: Performance: 336.792 0.071 +67: Performance: 303.507 0.079 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1518340900 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1074357765 67: 67: Generated 10 of the 10 non-bonded parameter combinations 67: @@ -161687,7 +161717,7 @@ 67: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/4water.gro', all velocities are zero 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MimicTest.OneQuantumMol (5 ms) +67: [ OK ] MimicTest.OneQuantumMol (4 ms) 67: [ RUN ] MimicTest.AllQuantumMol 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -161726,15 +161756,15 @@ 67: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 24 % of the run time was spent in pair search, +67: NOTE: 20 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.000 0.000 185.4 +67: Time: 0.000 0.000 184.6 67: (ns/day) (hour/ns) -67: Performance: 518.438 0.046 +67: Performance: 348.785 0.069 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -142740161 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -571015206 67: 67: Generated 10 of the 10 non-bonded parameter combinations 67: @@ -161784,15 +161814,15 @@ 67: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 20 % of the run time was spent in pair search, +67: NOTE: 18 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.000 0.000 183.8 +67: Time: 0.000 0.000 184.9 67: (ns/day) (hour/ns) -67: Performance: 366.048 0.066 +67: Performance: 350.472 0.068 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1145208973 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1274804187 67: 67: Generated 10 of the 10 non-bonded parameter combinations 67: @@ -161846,11 +161876,11 @@ 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.000 189.9 +67: Time: 0.001 0.000 189.5 67: (ns/day) (hour/ns) -67: Performance: 215.964 0.111 +67: Performance: 226.351 0.106 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -805331209 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 973036339 67: 67: Generated 2211 of the 2211 non-bonded parameter combinations 67: @@ -161869,8 +161899,8 @@ 67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MimicTest.BondCuts (14 ms) -67: [----------] 4 tests from MimicTest (28 ms total) +67: [ OK ] MimicTest.BondCuts (13 ms) +67: [----------] 4 tests from MimicTest (27 ms total) 67: 67: [----------] 2 tests from WithIntegrator/ImdTest 67: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/0 @@ -161909,11 +161939,11 @@ 67: IMD: Pulling from IMD remote is enabled (-imdpull). 67: IMD: Setting port for connection requests to 0. 67: IMD: Setting up incoming socket. -67: IMD: Listening for IMD connection on port 34139. +67: IMD: Listening for IMD connection on port 47495. 67: IMD: -imdwait not set, starting simulation. 67: starting mdrun 'Glycine' 67: 2 steps, 0.0 ps. -67: Setting the LD random seed to -268444082 +67: Setting the LD random seed to 525590511 67: 67: Generated 20503 of the 20503 non-bonded parameter combinations 67: @@ -161936,10 +161966,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.014 0.007 198.2 +67: Time: 0.007 0.003 196.8 67: (ns/day) (hour/ns) -67: Performance: 73.759 0.325 -67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (72 ms) +67: Performance: 148.206 0.162 +67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (64 ms) 67: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/1 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1_input.mdp]: @@ -161973,7 +162003,7 @@ 67: IMD: Pulling from IMD remote is enabled (-imdpull). 67: IMD: Setting port for connection requests to 0. 67: IMD: Setting up incoming socket. -67: IMD: Listening for IMD connection on port 60039. +67: IMD: Listening for IMD connection on port 49197. 67: IMD: -imdwait not set, starting simulation. 67: 67: Steepest Descents: @@ -161989,7 +162019,7 @@ 67: Potential Energy = 1.19770464690297e+03 67: Maximum force = 1.77948604657897e+04 on atom 9 67: Norm of force = 7.87328617833981e+03 -67: Setting the LD random seed to -235410882 +67: Setting the LD random seed to -1426596937 67: 67: Generated 20503 of the 20503 non-bonded parameter combinations 67: @@ -161998,13 +162028,13 @@ 67: Excluding 3 bonded neighbours molecule type 'Glycine' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (66 ms) -67: [----------] 2 tests from WithIntegrator/ImdTest (139 ms total) +67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (62 ms) +67: [----------] 2 tests from WithIntegrator/ImdTest (127 ms total) 67: 67: [----------] Global test environment tear-down -67: [==========] 15 tests from 3 test suites ran. (304 ms total) +67: [==========] 15 tests from 3 test suites ran. (261 ms total) 67: [ PASSED ] 15 tests. -67/92 Test #67: MdrunModulesTests ......................... Passed 0.32 sec +67/92 Test #67: MdrunModulesTests ......................... Passed 0.27 sec test 68 Start 68: MdrunIOTests @@ -162035,7 +162065,7 @@ 68: 68: 68: There were 3 NOTEs -68: Setting the LD random seed to -34865217 +68: Setting the LD random seed to -271746177 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -162082,7 +162112,7 @@ 68: 68: 68: There were 3 NOTEs -68: Setting the LD random seed to 1874018299 +68: Setting the LD random seed to -68199297 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -162135,7 +162165,7 @@ 68: 68: 68: There were 3 NOTEs -68: Setting the LD random seed to 1711269885 +68: Setting the LD random seed to -673710221 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -162154,9 +162184,9 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (2 ms) +68: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (3 ms) 68: [ RUN ] GromppTest.DeathTestHandlesNoMaxwarnError -68: Setting the LD random seed to -340083079 +68: Setting the LD random seed to -25169937 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -162175,7 +162205,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (5 ms) +68: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (4 ms) 68: [ RUN ] GromppTest.HandlesMaxwarn 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_HandlesMaxwarn_input.mdp]: @@ -162199,7 +162229,7 @@ 68: There were 2 NOTEs 68: 68: There was 1 WARNING -68: Setting the LD random seed to -286261252 +68: Setting the LD random seed to -1613042979 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -162249,7 +162279,7 @@ 68: 2 3 2 0.613 nm 0.000 nm 68: 68: There were 3 NOTEs -68: Setting the LD random seed to -1367359555 +68: Setting the LD random seed to -597229570 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -162294,7 +162324,7 @@ 68: 1 3 5 68: 2 3 2 0.613 nm 0.000 nm 68: 1 3 5 -68: 2 3 2 Setting the LD random seed to -67520941 +68: 2 3 2 Setting the LD random seed to -155778 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -162313,7 +162343,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: [ OK ] GromppTest.InvalidTransformationCoord (3 ms) 68: [ RUN ] GromppTest.RejectCRescaleAndAnisotropic -68: Setting the LD random seed to -1678254657 +68: Setting the LD random seed to -286360994 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -162322,8 +162352,8 @@ 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc-and-methanol.gro' -68: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (4 ms) -68: [----------] 9 tests from GromppTest (30 ms total) +68: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (5 ms) +68: [----------] 9 tests from GromppTest (29 ms total) 68: 68: [----------] 6 tests from MdrunTerminationTest 68: [ RUN ] MdrunTerminationTest.CheckpointRestartAppendsByDefault @@ -162351,7 +162381,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -538357762 +68: Setting the LD random seed to 1591695091 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -162374,9 +162404,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.007 198.6 +68: Time: 0.009 0.004 198.0 68: (ns/day) (hour/ns) -68: Performance: 38.771 0.619 +68: Performance: 58.193 0.412 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Setting nsteps to 4 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -162414,10 +162444,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.005 0.003 197.0 +68: Time: 0.004 0.002 195.1 68: (ns/day) (hour/ns) -68: Performance: 99.203 0.242 -68: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (17 ms) +68: Performance: 118.157 0.203 +68: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (13 ms) 68: [ RUN ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -162445,7 +162475,7 @@ 68: 100 steps, 0.1 ps. 68: 68: Step 8: Run time exceeded 0.000 hours, will terminate the run within 200 steps -68: Setting the LD random seed to 1245307751 +68: Setting the LD random seed to -597272610 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -162467,13 +162497,13 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 21 % of the run time was spent in pair search, +68: NOTE: 24 % of the run time was spent in pair search, 68: you might want to increase nstlist (this has no effect on accuracy) 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 198.5 +68: Time: 0.010 0.005 198.8 68: (ns/day) (hour/ns) -68: Performance: 1456.357 0.016 +68: Performance: 1725.087 0.014 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Setting nsteps to 102 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -162511,10 +162541,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.005 0.002 196.1 +68: Time: 0.004 0.002 195.6 68: (ns/day) (hour/ns) -68: Performance: 106.616 0.225 -68: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (15 ms) +68: Performance: 122.635 0.196 +68: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (13 ms) 68: [ RUN ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -162540,7 +162570,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to 1609939404 +68: Setting the LD random seed to 1809825351 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -162563,9 +162593,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.008 0.004 197.6 +68: Time: 0.005 0.002 196.4 68: (ns/day) (hour/ns) -68: Performance: 67.766 0.354 +68: Performance: 107.939 0.222 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Setting nsteps to 4 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -162603,9 +162633,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.009 0.005 198.9 +68: Time: 0.005 0.003 198.0 68: (ns/day) (hour/ns) -68: Performance: 57.531 0.417 +68: Performance: 102.524 0.234 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Setting nsteps to 6 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -162643,9 +162673,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.011 0.006 199.1 +68: Time: 0.005 0.002 198.2 68: (ns/day) (hour/ns) -68: Performance: 46.907 0.512 +68: Performance: 109.792 0.219 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Setting nsteps to 8 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -162683,9 +162713,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.010 0.005 198.9 +68: Time: 0.006 0.003 198.7 68: (ns/day) (hour/ns) -68: Performance: 53.674 0.447 +68: Performance: 90.605 0.265 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 @@ -162701,14 +162731,14 @@ 68: starting mdrun 'spc2' 68: 8 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: -68: NOTE: 22 % of the run time was spent in pair search, +68: NOTE: 20 % of the run time was spent in pair search, 68: you might want to increase nstlist (this has no effect on accuracy) 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.000 0.000 169.1 +68: Time: 0.000 0.000 170.5 68: (ns/day) (hour/ns) -68: Performance: 533.708 0.045 -68: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (33 ms) +68: Performance: 508.258 0.047 +68: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (24 ms) 68: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -162734,7 +162764,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -69339174 +68: Setting the LD random seed to -673091841 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -162757,9 +162787,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.008 0.004 197.6 +68: Time: 0.005 0.002 197.3 68: (ns/day) (hour/ns) -68: Performance: 67.067 0.358 +68: Performance: 113.023 0.212 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Setting nsteps to 4 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -162797,10 +162827,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.008 0.004 197.8 +68: Time: 0.005 0.002 197.6 68: (ns/day) (hour/ns) -68: Performance: 107.809 0.223 -68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (15 ms) +68: Performance: 176.465 0.136 +68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (11 ms) 68: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -162826,7 +162856,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -109618177 +68: Setting the LD random seed to -87695426 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -162849,9 +162879,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.008 0.004 197.8 +68: Time: 0.005 0.002 197.5 68: (ns/day) (hour/ns) -68: Performance: 62.867 0.382 +68: Performance: 110.608 0.217 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Setting nsteps to 4 68: Input file: @@ -162871,7 +162901,7 @@ 68: Run end step 4 68: Run end time 0.004 ps 68: -68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (9 ms) +68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (7 ms) 68: [ RUN ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -162897,7 +162927,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to 2129504733 +68: Setting the LD random seed to -1143019137 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -162920,9 +162950,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.008 0.004 197.7 +68: Time: 0.006 0.003 197.9 68: (ns/day) (hour/ns) -68: Performance: 63.233 0.380 +68: Performance: 93.015 0.258 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Setting nsteps to 4 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -162960,11 +162990,11 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.009 0.005 198.9 +68: Time: 0.005 0.003 198.0 68: (ns/day) (hour/ns) -68: Performance: 56.077 0.428 -68: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (16 ms) -68: [----------] 6 tests from MdrunTerminationTest (108 ms total) +68: Performance: 102.043 0.235 +68: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (12 ms) +68: [----------] 6 tests from MdrunTerminationTest (84 ms total) 68: 68: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks 68: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 @@ -163028,13 +163058,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 198.9 +68: Time: 0.008 0.004 197.6 68: (ns/day) (hour/ns) -68: Performance: 159.675 0.150 +68: Performance: 369.517 0.065 68: trr version: GMX_trn_file (double precision) 68: 68: -68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (14 ms) +68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (8 ms) 68: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1_input.mdp]: @@ -163096,13 +163126,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.014 0.007 199.1 +68: Time: 0.008 0.004 198.6 68: (ns/day) (hour/ns) -68: Performance: 213.472 0.112 +68: Performance: 372.692 0.064 68: 68: -68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (12 ms) -68: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (26 ms total) +68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (8 ms) +68: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (17 ms total) 68: 68: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -163189,9 +163219,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 198.7 +68: Time: 0.008 0.004 198.0 68: (ns/day) (hour/ns) -68: Performance: 186.538 0.129 +68: Performance: 378.834 0.063 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -163209,9 +163239,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.021 0.010 199.1 +68: Time: 0.007 0.003 196.9 68: (ns/day) (hour/ns) -68: Performance: 75.354 0.318 +68: Performance: 223.176 0.108 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -163229,13 +163259,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.019 0.009 199.0 +68: Time: 0.006 0.003 197.2 68: (ns/day) (hour/ns) -68: Performance: 83.295 0.288 +68: Performance: 236.049 0.102 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (39 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (21 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -163320,9 +163350,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.015 0.008 198.7 +68: Time: 0.006 0.003 197.3 68: (ns/day) (hour/ns) -68: Performance: 192.935 0.124 +68: Performance: 452.253 0.053 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -163340,9 +163370,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.007 198.6 +68: Time: 0.007 0.003 197.3 68: (ns/day) (hour/ns) -68: Performance: 117.097 0.205 +68: Performance: 225.257 0.107 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -163360,13 +163390,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.015 0.007 199.2 +68: Time: 0.006 0.003 197.2 68: (ns/day) (hour/ns) -68: Performance: 104.031 0.231 +68: Performance: 238.867 0.100 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (33 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (20 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -163451,9 +163481,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 199.4 +68: Time: 0.010 0.005 199.1 68: (ns/day) (hour/ns) -68: Performance: 184.737 0.130 +68: Performance: 284.909 0.084 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -163471,9 +163501,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 199.6 +68: Time: 0.008 0.004 198.9 68: (ns/day) (hour/ns) -68: Performance: 95.667 0.251 +68: Performance: 190.697 0.126 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -163491,13 +163521,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 199.2 +68: Time: 0.009 0.005 198.5 68: (ns/day) (hour/ns) -68: Performance: 97.696 0.246 +68: Performance: 165.583 0.145 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (35 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (24 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -163582,9 +163612,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 199.4 +68: Time: 0.009 0.004 199.0 68: (ns/day) (hour/ns) -68: Performance: 178.713 0.134 +68: Performance: 337.253 0.071 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -163602,9 +163632,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 199.5 +68: Time: 0.009 0.004 199.0 68: (ns/day) (hour/ns) -68: Performance: 87.013 0.276 +68: Performance: 174.720 0.137 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -163622,13 +163652,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 198.9 +68: Time: 0.009 0.005 198.5 68: (ns/day) (hour/ns) -68: Performance: 87.292 0.275 +68: Performance: 165.819 0.145 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (37 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (24 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -163698,9 +163728,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.014 0.007 198.9 +68: Time: 0.007 0.004 197.8 68: (ns/day) (hour/ns) -68: Performance: 202.478 0.119 +68: Performance: 393.372 0.061 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -163717,9 +163747,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.014 0.007 198.8 +68: Time: 0.007 0.003 197.0 68: (ns/day) (hour/ns) -68: Performance: 112.106 0.214 +68: Performance: 227.218 0.106 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -163736,13 +163766,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.011 0.006 198.5 +68: Time: 0.007 0.003 197.7 68: (ns/day) (hour/ns) -68: Performance: 136.664 0.176 +68: Performance: 225.412 0.106 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (31 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (21 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -163814,9 +163844,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.006 198.7 +68: Time: 0.007 0.004 197.8 68: (ns/day) (hour/ns) -68: Performance: 228.280 0.105 +68: Performance: 405.622 0.059 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.709 to 0.735 @@ -163835,9 +163865,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.015 0.008 199.0 +68: Time: 0.007 0.003 197.0 68: (ns/day) (hour/ns) -68: Performance: 100.564 0.239 +68: Performance: 235.572 0.102 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.709 to 0.735 @@ -163856,13 +163886,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 198.8 +68: Time: 0.006 0.003 197.4 68: (ns/day) (hour/ns) -68: Performance: 123.743 0.194 +68: Performance: 243.250 0.099 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (31 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (21 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -163936,9 +163966,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.006 198.7 +68: Time: 0.007 0.004 197.9 68: (ns/day) (hour/ns) -68: Performance: 227.186 0.106 +68: Performance: 403.127 0.060 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -163955,9 +163985,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.015 0.007 198.9 +68: Time: 0.007 0.004 197.9 68: (ns/day) (hour/ns) -68: Performance: 105.468 0.228 +68: Performance: 209.016 0.115 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -163974,13 +164004,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.023 0.012 199.3 +68: Time: 0.007 0.004 197.7 68: (ns/day) (hour/ns) -68: Performance: 66.307 0.362 +68: Performance: 221.659 0.108 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (37 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (21 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -164056,9 +164086,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 199.2 +68: Time: 0.007 0.004 197.9 68: (ns/day) (hour/ns) -68: Performance: 163.815 0.147 +68: Performance: 396.154 0.061 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 @@ -164077,9 +164107,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.007 198.7 +68: Time: 0.008 0.004 197.1 68: (ns/day) (hour/ns) -68: Performance: 117.705 0.204 +68: Performance: 202.125 0.119 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 @@ -164098,13 +164128,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 199.1 +68: Time: 0.007 0.003 198.6 68: (ns/day) (hour/ns) -68: Performance: 125.326 0.192 +68: Performance: 224.250 0.107 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (33 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (21 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: @@ -164209,9 +164239,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.014 0.007 198.6 +68: Time: 0.008 0.004 198.6 68: (ns/day) (hour/ns) -68: Performance: 207.742 0.116 +68: Performance: 343.457 0.070 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -164229,9 +164259,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.006 198.5 +68: Time: 0.008 0.004 198.4 68: (ns/day) (hour/ns) -68: Performance: 120.756 0.199 +68: Performance: 205.422 0.117 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -164249,13 +164279,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 198.4 +68: Time: 0.007 0.004 198.3 68: (ns/day) (hour/ns) -68: Performance: 127.502 0.188 +68: Performance: 222.127 0.108 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (30 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (20 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: @@ -164360,9 +164390,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.014 0.007 199.1 +68: Time: 0.007 0.004 198.3 68: (ns/day) (hour/ns) -68: Performance: 203.993 0.118 +68: Performance: 419.630 0.057 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -164380,9 +164410,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 198.9 +68: Time: 0.007 0.003 198.3 68: (ns/day) (hour/ns) -68: Performance: 128.183 0.187 +68: Performance: 224.729 0.107 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -164400,13 +164430,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 198.4 +68: Time: 0.006 0.003 198.0 68: (ns/day) (hour/ns) -68: Performance: 125.524 0.191 +68: Performance: 251.329 0.095 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (31 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (19 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: @@ -164511,9 +164541,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.014 0.007 199.1 +68: Time: 0.008 0.004 199.1 68: (ns/day) (hour/ns) -68: Performance: 209.658 0.114 +68: Performance: 382.646 0.063 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -164531,9 +164561,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.006 199.2 +68: Time: 0.007 0.004 199.1 68: (ns/day) (hour/ns) -68: Performance: 119.815 0.200 +68: Performance: 219.068 0.110 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -164551,13 +164581,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 198.8 +68: Time: 0.007 0.004 198.7 68: (ns/day) (hour/ns) -68: Performance: 131.703 0.182 +68: Performance: 206.580 0.116 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (30 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (20 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: @@ -164662,9 +164692,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.017 0.008 199.4 +68: Time: 0.007 0.003 199.0 68: (ns/day) (hour/ns) -68: Performance: 176.587 0.136 +68: Performance: 424.546 0.057 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -164682,9 +164712,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.006 199.4 +68: Time: 0.006 0.003 198.9 68: (ns/day) (hour/ns) -68: Performance: 121.462 0.198 +68: Performance: 251.581 0.095 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -164702,13 +164732,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.025 0.013 199.3 +68: Time: 0.008 0.004 198.7 68: (ns/day) (hour/ns) -68: Performance: 60.806 0.395 +68: Performance: 204.983 0.117 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (39 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (19 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]: @@ -164796,9 +164826,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.014 0.007 198.6 +68: Time: 0.007 0.003 198.4 68: (ns/day) (hour/ns) -68: Performance: 202.431 0.119 +68: Performance: 433.997 0.055 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -164815,9 +164845,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.007 199.0 +68: Time: 0.006 0.003 198.1 68: (ns/day) (hour/ns) -68: Performance: 117.620 0.204 +68: Performance: 243.558 0.099 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -164834,13 +164864,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 198.9 +68: Time: 0.006 0.003 198.1 68: (ns/day) (hour/ns) -68: Performance: 127.412 0.188 +68: Performance: 237.822 0.101 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (31 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (19 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]: @@ -164930,9 +164960,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.022 0.011 198.9 +68: Time: 0.008 0.004 198.6 68: (ns/day) (hour/ns) -68: Performance: 134.212 0.179 +68: Performance: 374.504 0.064 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.73 to 0.814 @@ -164951,9 +164981,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 199.2 +68: Time: 0.006 0.003 198.2 68: (ns/day) (hour/ns) -68: Performance: 98.072 0.245 +68: Performance: 248.343 0.097 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.73 to 0.814 @@ -164972,13 +165002,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 198.9 +68: Time: 0.007 0.004 198.3 68: (ns/day) (hour/ns) -68: Performance: 128.218 0.187 +68: Performance: 206.437 0.116 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (39 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (22 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]: @@ -165070,9 +165100,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.007 198.7 +68: Time: 0.007 0.004 198.6 68: (ns/day) (hour/ns) -68: Performance: 221.365 0.108 +68: Performance: 404.318 0.059 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -165089,9 +165119,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 199.1 +68: Time: 0.007 0.003 198.5 68: (ns/day) (hour/ns) -68: Performance: 132.296 0.181 +68: Performance: 227.504 0.105 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -165108,13 +165138,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 199.0 +68: Time: 0.008 0.004 198.6 68: (ns/day) (hour/ns) -68: Performance: 124.347 0.193 +68: Performance: 204.367 0.117 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (30 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (20 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]: @@ -165208,9 +165238,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 198.6 +68: Time: 0.007 0.003 198.5 68: (ns/day) (hour/ns) -68: Performance: 241.063 0.100 +68: Performance: 441.715 0.054 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 25, rlist from 0.753 to 0.895 @@ -165229,9 +165259,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.052 0.026 199.7 +68: Time: 0.008 0.004 198.7 68: (ns/day) (hour/ns) -68: Performance: 29.913 0.802 +68: Performance: 201.700 0.119 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 25, rlist from 0.753 to 0.895 @@ -165250,13 +165280,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.006 198.7 +68: Time: 0.007 0.004 198.6 68: (ns/day) (hour/ns) -68: Performance: 122.871 0.195 +68: Performance: 214.388 0.112 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (50 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (20 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: @@ -165407,9 +165437,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 198.4 +68: Time: 0.010 0.005 198.4 68: (ns/day) (hour/ns) -68: Performance: 185.075 0.130 +68: Performance: 296.525 0.081 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -165429,9 +165459,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.015 0.008 198.9 +68: Time: 0.009 0.004 197.4 68: (ns/day) (hour/ns) -68: Performance: 101.298 0.237 +68: Performance: 179.974 0.133 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -165451,13 +165481,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.017 0.008 199.0 +68: Time: 0.008 0.004 197.8 68: (ns/day) (hour/ns) -68: Performance: 92.904 0.258 +68: Performance: 204.855 0.117 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (56 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (40 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: @@ -165608,9 +165638,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.030 0.015 199.1 +68: Time: 0.009 0.005 198.3 68: (ns/day) (hour/ns) -68: Performance: 96.321 0.249 +68: Performance: 316.919 0.076 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -165630,9 +165660,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.014 0.007 198.8 +68: Time: 0.008 0.004 197.2 68: (ns/day) (hour/ns) -68: Performance: 111.162 0.216 +68: Performance: 197.930 0.121 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -165652,13 +165682,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.007 198.2 +68: Time: 0.007 0.004 197.8 68: (ns/day) (hour/ns) -68: Performance: 118.859 0.202 +68: Performance: 210.541 0.114 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (55 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (35 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: @@ -165809,9 +165839,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 198.2 +68: Time: 0.009 0.004 198.2 68: (ns/day) (hour/ns) -68: Performance: 178.361 0.135 +68: Performance: 330.398 0.073 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -165831,9 +165861,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.014 0.007 198.8 +68: Time: 0.007 0.004 197.2 68: (ns/day) (hour/ns) -68: Performance: 107.541 0.223 +68: Performance: 204.533 0.117 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -165853,13 +165883,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.027 0.014 199.4 +68: Time: 0.008 0.004 198.1 68: (ns/day) (hour/ns) -68: Performance: 57.028 0.421 +68: Performance: 185.576 0.129 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (57 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (35 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: @@ -166010,9 +166040,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.019 0.010 198.7 +68: Time: 0.010 0.005 198.4 68: (ns/day) (hour/ns) -68: Performance: 154.007 0.156 +68: Performance: 293.082 0.082 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -166032,9 +166062,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.015 0.008 198.8 +68: Time: 0.007 0.004 196.4 68: (ns/day) (hour/ns) -68: Performance: 102.828 0.233 +68: Performance: 212.005 0.113 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -166054,13 +166084,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.014 0.007 198.7 +68: Time: 0.009 0.005 198.2 68: (ns/day) (hour/ns) -68: Performance: 109.926 0.218 +68: Performance: 171.378 0.140 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (52 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (36 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: @@ -166194,9 +166224,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.017 0.009 198.6 +68: Time: 0.009 0.005 198.5 68: (ns/day) (hour/ns) -68: Performance: 169.317 0.142 +68: Performance: 308.786 0.078 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -166215,9 +166245,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.015 0.008 199.0 +68: Time: 0.008 0.004 197.5 68: (ns/day) (hour/ns) -68: Performance: 99.899 0.240 +68: Performance: 189.964 0.126 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -166236,13 +166266,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.015 0.007 199.0 +68: Time: 0.008 0.004 196.8 68: (ns/day) (hour/ns) -68: Performance: 104.114 0.231 +68: Performance: 202.564 0.118 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (75 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (60 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: @@ -166378,9 +166408,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.017 0.008 198.4 +68: Time: 0.009 0.005 198.3 68: (ns/day) (hour/ns) -68: Performance: 175.072 0.137 +68: Performance: 324.344 0.074 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 80, rlist from 0.743 to 0.847 @@ -166401,9 +166431,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.007 198.8 +68: Time: 0.010 0.005 197.9 68: (ns/day) (hour/ns) -68: Performance: 115.267 0.208 +68: Performance: 148.330 0.162 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 80, rlist from 0.743 to 0.846 @@ -166424,13 +166454,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 199.0 +68: Time: 0.008 0.004 198.1 68: (ns/day) (hour/ns) -68: Performance: 94.298 0.255 +68: Performance: 204.880 0.117 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (158 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (142 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: @@ -166568,9 +166598,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.022 0.011 198.9 +68: Time: 0.010 0.005 198.5 68: (ns/day) (hour/ns) -68: Performance: 132.261 0.181 +68: Performance: 298.334 0.080 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -166589,9 +166619,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 198.9 +68: Time: 0.008 0.004 197.7 68: (ns/day) (hour/ns) -68: Performance: 86.203 0.278 +68: Performance: 202.489 0.119 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -166610,13 +166640,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 198.7 +68: Time: 0.011 0.005 198.7 68: (ns/day) (hour/ns) -68: Performance: 98.081 0.245 +68: Performance: 142.510 0.168 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (76 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (57 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: @@ -166756,9 +166786,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.020 0.010 198.5 +68: Time: 0.011 0.006 198.7 68: (ns/day) (hour/ns) -68: Performance: 144.707 0.166 +68: Performance: 266.013 0.090 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 25, rlist from 0.725 to 0.797 @@ -166779,9 +166809,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 199.0 +68: Time: 0.008 0.004 197.8 68: (ns/day) (hour/ns) -68: Performance: 96.520 0.249 +68: Performance: 193.790 0.124 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 25, rlist from 0.725 to 0.797 @@ -166802,14 +166832,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.017 0.009 199.1 +68: Time: 0.008 0.004 198.3 68: (ns/day) (hour/ns) -68: Performance: 90.201 0.266 +68: Performance: 186.456 0.129 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (98 ms) -68: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (1194 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (79 ms) +68: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (829 ms total) 68: 68: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -166928,9 +166958,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.021 0.010 198.4 +68: Time: 0.010 0.005 198.1 68: (ns/day) (hour/ns) -68: Performance: 141.969 0.169 +68: Performance: 283.872 0.085 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -166948,9 +166978,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 198.1 +68: Time: 0.009 0.004 195.4 68: (ns/day) (hour/ns) -68: Performance: 94.366 0.254 +68: Performance: 172.987 0.139 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -166968,13 +166998,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 198.4 +68: Time: 0.011 0.005 198.1 68: (ns/day) (hour/ns) -68: Performance: 95.569 0.251 +68: Performance: 145.628 0.165 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (55 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (37 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -167091,9 +167121,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.019 0.009 198.3 +68: Time: 0.013 0.007 198.6 68: (ns/day) (hour/ns) -68: Performance: 155.992 0.154 +68: Performance: 217.359 0.110 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -167111,9 +167141,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 198.2 +68: Time: 0.009 0.005 195.4 68: (ns/day) (hour/ns) -68: Performance: 83.830 0.286 +68: Performance: 170.029 0.141 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -167131,13 +167161,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.019 0.010 199.0 +68: Time: 0.011 0.006 198.3 68: (ns/day) (hour/ns) -68: Performance: 80.944 0.296 +68: Performance: 138.334 0.173 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (55 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (39 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -167254,9 +167284,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.029 0.015 199.6 +68: Time: 0.014 0.007 199.4 68: (ns/day) (hour/ns) -68: Performance: 101.214 0.237 +68: Performance: 210.986 0.114 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -167274,9 +167304,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.022 0.011 199.6 +68: Time: 0.012 0.006 199.4 68: (ns/day) (hour/ns) -68: Performance: 70.719 0.339 +68: Performance: 128.892 0.186 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -167294,13 +167324,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.030 0.015 199.3 +68: Time: 0.011 0.006 198.6 68: (ns/day) (hour/ns) -68: Performance: 51.446 0.467 +68: Performance: 137.026 0.175 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (67 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (41 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -167417,9 +167447,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.030 0.015 199.6 +68: Time: 0.011 0.005 199.3 68: (ns/day) (hour/ns) -68: Performance: 97.411 0.246 +68: Performance: 270.142 0.089 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -167437,9 +167467,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.023 0.011 199.6 +68: Time: 0.011 0.006 199.3 68: (ns/day) (hour/ns) -68: Performance: 68.578 0.350 +68: Performance: 140.861 0.170 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -167457,13 +167487,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.025 0.013 199.2 +68: Time: 0.011 0.005 198.6 68: (ns/day) (hour/ns) -68: Performance: 60.806 0.395 +68: Performance: 142.948 0.168 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (66 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (39 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -167563,9 +167593,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.022 0.011 199.1 +68: Time: 0.010 0.005 198.3 68: (ns/day) (hour/ns) -68: Performance: 130.948 0.183 +68: Performance: 277.642 0.086 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -167582,9 +167612,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.017 0.009 198.1 +68: Time: 0.009 0.005 195.8 68: (ns/day) (hour/ns) -68: Performance: 91.192 0.263 +68: Performance: 165.861 0.145 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -167601,13 +167631,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.020 0.010 199.0 +68: Time: 0.009 0.004 198.0 68: (ns/day) (hour/ns) -68: Performance: 78.153 0.307 +68: Performance: 179.154 0.134 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (74 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (55 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -167709,9 +167739,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.020 0.010 199.1 +68: Time: 0.010 0.005 198.3 68: (ns/day) (hour/ns) -68: Performance: 142.957 0.168 +68: Performance: 279.811 0.086 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.729 to 0.809 @@ -167730,9 +167760,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 198.3 +68: Time: 0.010 0.005 196.5 68: (ns/day) (hour/ns) -68: Performance: 95.271 0.252 +68: Performance: 147.159 0.163 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.729 to 0.809 @@ -167751,13 +167781,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.019 0.010 199.1 +68: Time: 0.009 0.005 198.1 68: (ns/day) (hour/ns) -68: Performance: 81.552 0.294 +68: Performance: 171.748 0.140 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (172 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (156 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -167861,9 +167891,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.019 0.010 199.0 +68: Time: 0.011 0.006 198.4 68: (ns/day) (hour/ns) -68: Performance: 153.131 0.157 +68: Performance: 262.399 0.091 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -167880,9 +167910,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.019 0.010 198.5 +68: Time: 0.010 0.005 196.7 68: (ns/day) (hour/ns) -68: Performance: 81.225 0.295 +68: Performance: 157.074 0.153 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -167899,13 +167929,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.017 0.009 198.9 +68: Time: 0.009 0.004 197.8 68: (ns/day) (hour/ns) -68: Performance: 90.359 0.266 +68: Performance: 174.626 0.137 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (64 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (50 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -168011,9 +168041,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.019 0.009 198.3 +68: Time: 0.011 0.005 198.3 68: (ns/day) (hour/ns) -68: Performance: 156.051 0.154 +68: Performance: 271.847 0.088 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 20, rlist from 0.751 to 0.848 @@ -168032,9 +168062,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 198.4 +68: Time: 0.009 0.005 196.3 68: (ns/day) (hour/ns) -68: Performance: 86.450 0.278 +68: Performance: 165.954 0.145 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 20, rlist from 0.751 to 0.848 @@ -168053,14 +168083,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 198.9 +68: Time: 0.009 0.005 198.0 68: (ns/day) (hour/ns) -68: Performance: 96.935 0.248 +68: Performance: 169.949 0.141 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (69 ms) -68: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (626 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (56 ms) +68: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (478 ms total) 68: 68: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -168136,9 +168166,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.015 0.008 198.7 +68: Time: 0.008 0.004 198.6 68: (ns/day) (hour/ns) -68: Performance: 193.553 0.124 +68: Performance: 348.036 0.069 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -168155,9 +168185,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 198.4 +68: Time: 0.007 0.003 198.2 68: (ns/day) (hour/ns) -68: Performance: 129.774 0.185 +68: Performance: 234.825 0.102 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -168174,13 +168204,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.007 199.0 +68: Time: 0.007 0.003 198.2 68: (ns/day) (hour/ns) -68: Performance: 119.259 0.201 +68: Performance: 232.234 0.103 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (31 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (19 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -168256,9 +168286,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 198.8 +68: Time: 0.008 0.004 198.6 68: (ns/day) (hour/ns) -68: Performance: 179.030 0.134 +68: Performance: 344.456 0.070 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 @@ -168277,9 +168307,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 198.4 +68: Time: 0.007 0.003 198.2 68: (ns/day) (hour/ns) -68: Performance: 132.727 0.181 +68: Performance: 234.185 0.102 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 @@ -168298,13 +168328,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.011 0.006 198.4 +68: Time: 0.008 0.004 198.5 68: (ns/day) (hour/ns) -68: Performance: 134.889 0.178 +68: Performance: 200.670 0.120 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (31 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (20 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -168388,9 +168418,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.007 198.6 +68: Time: 0.007 0.004 198.5 68: (ns/day) (hour/ns) -68: Performance: 219.551 0.109 +68: Performance: 389.763 0.062 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -168407,9 +168437,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 198.9 +68: Time: 0.007 0.003 198.2 68: (ns/day) (hour/ns) -68: Performance: 124.503 0.193 +68: Performance: 235.878 0.102 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -168426,13 +168456,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 198.4 +68: Time: 0.007 0.004 198.4 68: (ns/day) (hour/ns) -68: Performance: 125.418 0.191 +68: Performance: 209.150 0.115 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (30 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (19 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -168518,9 +168548,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.021 0.011 199.4 +68: Time: 0.008 0.004 198.6 68: (ns/day) (hour/ns) -68: Performance: 137.747 0.174 +68: Performance: 365.722 0.066 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 @@ -168539,9 +168569,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.006 199.0 +68: Time: 0.006 0.003 198.3 68: (ns/day) (hour/ns) -68: Performance: 121.647 0.197 +68: Performance: 238.187 0.101 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 @@ -168560,13 +168590,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.015 0.007 198.7 +68: Time: 0.007 0.004 198.4 68: (ns/day) (hour/ns) -68: Performance: 104.847 0.229 +68: Performance: 206.058 0.116 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (36 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (20 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -168640,9 +168670,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 199.3 +68: Time: 0.009 0.005 199.3 68: (ns/day) (hour/ns) -68: Performance: 182.552 0.131 +68: Performance: 323.001 0.074 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -168659,9 +168689,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 199.6 +68: Time: 0.009 0.005 199.3 68: (ns/day) (hour/ns) -68: Performance: 96.377 0.249 +68: Performance: 164.547 0.146 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -168678,13 +168708,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 199.2 +68: Time: 0.009 0.005 198.8 68: (ns/day) (hour/ns) -68: Performance: 98.687 0.243 +68: Performance: 168.823 0.142 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (34 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (23 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -168760,9 +168790,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.015 0.007 199.2 +68: Time: 0.008 0.004 199.1 68: (ns/day) (hour/ns) -68: Performance: 201.636 0.119 +68: Performance: 359.176 0.067 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 @@ -168781,9 +168811,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 199.3 +68: Time: 0.008 0.004 199.1 68: (ns/day) (hour/ns) -68: Performance: 97.761 0.245 +68: Performance: 188.776 0.127 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 @@ -168802,13 +168832,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.015 0.008 199.1 +68: Time: 0.009 0.004 197.7 68: (ns/day) (hour/ns) -68: Performance: 100.230 0.239 +68: Performance: 179.647 0.134 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (34 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (21 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -168882,9 +168912,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.019 0.009 199.4 +68: Time: 0.009 0.005 199.2 68: (ns/day) (hour/ns) -68: Performance: 155.783 0.154 +68: Performance: 324.583 0.074 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -168901,9 +168931,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 199.3 +68: Time: 0.009 0.004 199.2 68: (ns/day) (hour/ns) -68: Performance: 95.994 0.250 +68: Performance: 178.419 0.135 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -168920,13 +168950,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 198.9 +68: Time: 0.010 0.005 198.8 68: (ns/day) (hour/ns) -68: Performance: 97.799 0.245 +68: Performance: 160.002 0.150 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (37 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (22 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -169002,9 +169032,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.015 0.007 199.2 +68: Time: 0.011 0.005 199.2 68: (ns/day) (hour/ns) -68: Performance: 199.605 0.120 +68: Performance: 269.080 0.089 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 @@ -169023,9 +169053,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 199.4 +68: Time: 0.009 0.005 199.2 68: (ns/day) (hour/ns) -68: Performance: 85.552 0.281 +68: Performance: 171.414 0.140 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 @@ -169044,14 +169074,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.014 0.007 198.7 +68: Time: 0.011 0.006 198.9 68: (ns/day) (hour/ns) -68: Performance: 113.593 0.211 +68: Performance: 137.773 0.174 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (34 ms) -68: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (272 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (25 ms) +68: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (173 ms total) 68: 68: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact 68: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -169138,9 +169168,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.007 198.4 +68: Time: 0.009 0.005 198.6 68: (ns/day) (hour/ns) -68: Performance: 223.948 0.107 +68: Performance: 313.229 0.077 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -169158,9 +169188,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.007 198.5 +68: Time: 0.007 0.004 198.2 68: (ns/day) (hour/ns) -68: Performance: 118.531 0.202 +68: Performance: 218.687 0.110 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -169178,13 +169208,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 198.9 +68: Time: 0.006 0.003 198.0 68: (ns/day) (hour/ns) -68: Performance: 125.269 0.192 +68: Performance: 241.217 0.099 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (31 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (20 ms) 68: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -169269,9 +169299,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 199.3 +68: Time: 0.009 0.005 199.3 68: (ns/day) (hour/ns) -68: Performance: 184.223 0.130 +68: Performance: 312.546 0.077 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -169289,9 +169319,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 199.4 +68: Time: 0.008 0.004 199.2 68: (ns/day) (hour/ns) -68: Performance: 97.195 0.247 +68: Performance: 184.109 0.130 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -169309,14 +169339,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 199.1 +68: Time: 0.009 0.004 198.7 68: (ns/day) (hour/ns) -68: Performance: 85.820 0.280 +68: Performance: 181.618 0.132 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (36 ms) -68: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (67 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (22 ms) +68: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (42 ms total) 68: 68: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -169392,9 +169422,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.007 198.5 +68: Time: 0.008 0.004 198.4 68: (ns/day) (hour/ns) -68: Performance: 221.174 0.109 +68: Performance: 376.105 0.064 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -169411,9 +169441,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.007 198.5 +68: Time: 0.006 0.003 197.0 68: (ns/day) (hour/ns) -68: Performance: 116.191 0.207 +68: Performance: 250.134 0.096 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -169430,13 +169460,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.006 198.4 +68: Time: 0.007 0.003 198.0 68: (ns/day) (hour/ns) -68: Performance: 122.705 0.196 +68: Performance: 234.522 0.102 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (31 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (19 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -169510,9 +169540,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 199.2 +68: Time: 0.008 0.004 198.5 68: (ns/day) (hour/ns) -68: Performance: 178.832 0.134 +68: Performance: 363.500 0.066 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -169529,9 +169559,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 198.9 +68: Time: 0.007 0.003 198.1 68: (ns/day) (hour/ns) -68: Performance: 130.742 0.184 +68: Performance: 233.213 0.103 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -169548,13 +169578,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.006 198.6 +68: Time: 0.007 0.003 198.0 68: (ns/day) (hour/ns) -68: Performance: 122.419 0.196 +68: Performance: 236.391 0.102 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (31 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (19 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -169638,9 +169668,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.011 0.006 198.2 +68: Time: 0.008 0.004 197.4 68: (ns/day) (hour/ns) -68: Performance: 254.581 0.094 +68: Performance: 377.649 0.064 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -169657,9 +169687,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.015 0.007 198.7 +68: Time: 0.008 0.004 196.9 68: (ns/day) (hour/ns) -68: Performance: 105.023 0.229 +68: Performance: 193.354 0.124 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -169676,13 +169706,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.606 0.303 200.0 +68: Time: 0.007 0.004 197.2 68: (ns/day) (hour/ns) -68: Performance: 2.564 9.360 +68: Performance: 212.877 0.113 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (328 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (22 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -169766,9 +169796,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.015 0.007 199.1 +68: Time: 0.008 0.004 197.5 68: (ns/day) (hour/ns) -68: Performance: 198.217 0.121 +68: Performance: 372.489 0.064 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -169785,9 +169815,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 198.9 +68: Time: 0.009 0.004 197.1 68: (ns/day) (hour/ns) -68: Performance: 125.456 0.191 +68: Performance: 177.835 0.135 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -169804,13 +169834,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 198.9 +68: Time: 0.008 0.004 197.5 68: (ns/day) (hour/ns) -68: Performance: 130.106 0.184 +68: Performance: 194.194 0.124 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (29 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (23 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -169884,9 +169914,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.015 0.008 199.4 +68: Time: 0.012 0.006 199.1 68: (ns/day) (hour/ns) -68: Performance: 192.922 0.124 +68: Performance: 241.421 0.099 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -169903,9 +169933,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.021 0.010 199.6 +68: Time: 0.009 0.005 198.9 68: (ns/day) (hour/ns) -68: Performance: 75.501 0.318 +68: Performance: 165.105 0.145 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -169922,13 +169952,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.014 0.007 199.1 +68: Time: 0.010 0.005 198.3 68: (ns/day) (hour/ns) -68: Performance: 112.450 0.213 +68: Performance: 154.705 0.155 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (34 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (27 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -170002,9 +170032,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.019 0.010 199.6 +68: Time: 0.011 0.005 199.1 68: (ns/day) (hour/ns) -68: Performance: 150.435 0.160 +68: Performance: 278.206 0.086 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -170021,9 +170051,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 199.6 +68: Time: 0.010 0.005 199.0 68: (ns/day) (hour/ns) -68: Performance: 84.508 0.284 +68: Performance: 148.445 0.162 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -170040,13 +170070,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.015 0.007 198.8 +68: Time: 0.009 0.005 198.1 68: (ns/day) (hour/ns) -68: Performance: 104.969 0.229 +68: Performance: 165.390 0.145 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (35 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (27 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (0 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 @@ -170122,9 +170152,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 199.5 +68: Time: 0.010 0.005 199.0 68: (ns/day) (hour/ns) -68: Performance: 185.108 0.130 +68: Performance: 279.709 0.086 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -170141,9 +170171,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.015 0.007 199.5 +68: Time: 0.009 0.005 197.3 68: (ns/day) (hour/ns) -68: Performance: 106.661 0.225 +68: Performance: 161.788 0.148 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -170160,14 +170190,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 199.2 +68: Time: 0.008 0.004 197.9 68: (ns/day) (hour/ns) -68: Performance: 97.155 0.247 +68: Performance: 181.699 0.132 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (32 ms) -68: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (524 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (25 ms) +68: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (165 ms total) 68: 68: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact 68: [ RUN ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -170251,9 +170281,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.021 0.011 199.3 +68: Time: 0.010 0.005 198.7 68: (ns/day) (hour/ns) -68: Performance: 139.652 0.172 +68: Performance: 283.337 0.085 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -170270,9 +170300,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 199.3 +68: Time: 0.009 0.005 198.6 68: (ns/day) (hour/ns) -68: Performance: 95.850 0.250 +68: Performance: 172.721 0.139 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -170289,14 +170319,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 198.8 +68: Time: 0.009 0.004 198.4 68: (ns/day) (hour/ns) -68: Performance: 95.268 0.252 +68: Performance: 176.421 0.136 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (37 ms) -68: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (37 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (25 ms) +68: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (25 ms total) 68: 68: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact 68: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -170401,9 +170431,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 198.2 +68: Time: 0.010 0.005 197.9 68: (ns/day) (hour/ns) -68: Performance: 162.390 0.148 +68: Performance: 282.143 0.085 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -170421,9 +170451,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.022 0.011 198.9 +68: Time: 0.010 0.005 198.3 68: (ns/day) (hour/ns) -68: Performance: 71.392 0.336 +68: Performance: 148.601 0.162 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -170441,13 +170471,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.017 0.009 198.5 +68: Time: 0.010 0.005 198.1 68: (ns/day) (hour/ns) -68: Performance: 90.164 0.266 +68: Performance: 155.139 0.155 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (42 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (27 ms) 68: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -170550,9 +170580,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.022 0.011 198.9 +68: Time: 0.015 0.008 199.0 68: (ns/day) (hour/ns) -68: Performance: 130.593 0.184 +68: Performance: 194.537 0.123 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -170570,9 +170600,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.026 0.013 199.1 +68: Time: 0.011 0.005 199.1 68: (ns/day) (hour/ns) -68: Performance: 59.302 0.405 +68: Performance: 143.387 0.167 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -170590,18 +170620,18 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.022 0.011 199.0 +68: Time: 0.012 0.006 198.8 68: (ns/day) (hour/ns) -68: Performance: 70.183 0.342 +68: Performance: 125.727 0.191 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (49 ms) -68: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (91 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (30 ms) +68: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (58 ms total) 68: 68: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact 68: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 -68: Setting the AWH bias MC random seed to -1861736 +68: Setting the AWH bias MC random seed to -306530317 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -170632,7 +170662,7 @@ 68: 3 1 0 158.667 deg 0.000 deg 68: 68: There were 3 NOTEs -68: Setting the AWH bias MC random seed to 2003664635 +68: Setting the AWH bias MC random seed to -134497025 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -170717,9 +170747,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.025 0.013 198.3 +68: Time: 0.014 0.007 197.3 68: (ns/day) (hour/ns) -68: Performance: 116.530 0.206 +68: Performance: 205.744 0.117 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -170736,9 +170766,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.022 0.011 197.7 +68: Time: 0.013 0.006 197.2 68: (ns/day) (hour/ns) -68: Performance: 70.476 0.341 +68: Performance: 120.479 0.199 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -170755,15 +170785,15 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.026 0.013 198.4 +68: Time: 0.012 0.006 197.8 68: (ns/day) (hour/ns) -68: Performance: 59.529 0.403 +68: Performance: 123.154 0.195 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (73 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (53 ms) 68: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 -68: Setting the AWH bias MC random seed to -34647067 +68: Setting the AWH bias MC random seed to 1675624438 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -170794,7 +170824,7 @@ 68: 3 1 0 158.667 deg 0.000 deg 68: 68: There were 3 NOTEs -68: Setting the AWH bias MC random seed to 889115646 +68: Setting the AWH bias MC random seed to -990544903 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -170879,9 +170909,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.023 0.012 197.4 +68: Time: 0.015 0.007 198.3 68: (ns/day) (hour/ns) -68: Performance: 125.527 0.191 +68: Performance: 197.670 0.121 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -170898,9 +170928,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.024 0.012 197.3 +68: Time: 0.013 0.007 197.3 68: (ns/day) (hour/ns) -68: Performance: 64.748 0.371 +68: Performance: 115.007 0.209 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -170917,14 +170947,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.022 0.011 198.3 +68: Time: 0.014 0.007 198.2 68: (ns/day) (hour/ns) -68: Performance: 68.705 0.349 +68: Performance: 113.423 0.212 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (72 ms) -68: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (146 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (54 ms) +68: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (107 ms total) 68: 68: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact 68: [ RUN ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -171022,9 +171052,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.025 0.013 199.2 +68: Time: 0.017 0.008 199.4 68: (ns/day) (hour/ns) -68: Performance: 116.877 0.205 +68: Performance: 174.210 0.138 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -171041,9 +171071,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.022 0.011 199.3 +68: Time: 0.014 0.007 199.4 68: (ns/day) (hour/ns) -68: Performance: 70.188 0.342 +68: Performance: 110.653 0.217 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -171060,14 +171090,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.025 0.012 197.8 +68: Time: 0.013 0.007 198.3 68: (ns/day) (hour/ns) -68: Performance: 62.278 0.385 +68: Performance: 118.080 0.203 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (79 ms) -68: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (79 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (60 ms) +68: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (60 ms total) 68: 68: [----------] 3 tests from Checking/InitialConstraintsTest 68: [ RUN ] Checking/InitialConstraintsTest.Works/0 @@ -171099,7 +171129,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to -105120769 +68: Setting the LD random seed to -751059276 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -171126,11 +171156,11 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.009 0.004 197.4 +68: Time: 0.005 0.003 197.3 68: (ns/day) (hour/ns) -68: Performance: 38.827 0.618 +68: Performance: 65.230 0.368 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_spc-and-methanol.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (10 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (7 ms) 68: [ RUN ] Checking/InitialConstraintsTest.Works/1 68: Number of degrees of freedom in T-Coupling group rest is 11.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -171160,7 +171190,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to -1347470178 +68: Setting the LD random seed to 1046321149 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -171187,11 +171217,11 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.009 0.004 198.3 +68: Time: 0.006 0.003 198.0 68: (ns/day) (hour/ns) -68: Performance: 40.103 0.598 +68: Performance: 61.245 0.392 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_spc-and-methanol.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (10 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (7 ms) 68: [ RUN ] Checking/InitialConstraintsTest.Works/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_input.mdp]: @@ -171227,7 +171257,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to -1350566697 +68: Setting the LD random seed to -29819009 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -171254,17 +171284,17 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.010 0.005 198.4 +68: Time: 0.005 0.003 195.7 68: (ns/day) (hour/ns) -68: Performance: 35.197 0.682 +68: Performance: 66.942 0.359 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_spc-and-methanol.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (10 ms) -68: [----------] 3 tests from Checking/InitialConstraintsTest (31 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (7 ms) +68: [----------] 3 tests from Checking/InitialConstraintsTest (21 ms total) 68: 68: [----------] Global test environment tear-down -68: [==========] 76 tests from 13 test suites ran. (3580 ms total) +68: [==========] 76 tests from 13 test suites ran. (2323 ms total) 68: [ PASSED ] 76 tests. -68/92 Test #68: MdrunIOTests .............................. Passed 3.60 sec +68/92 Test #68: MdrunIOTests .............................. Passed 2.34 sec test 69 Start 69: MdrunTestsOneRank @@ -171316,7 +171346,7 @@ 69: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 69: starting mdrun 'Channel_coco in octane membrane' 69: 2 steps, 0.0 ps. -69: Setting the LD random seed to -805307011 +69: Setting the LD random seed to -1078068500 69: 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: @@ -171360,10 +171390,13 @@ 69: 69: Writing final coordinates. 69: +69: NOTE: 33 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 2.494 1.247 200.0 +69: Time: 0.287 0.144 199.9 69: (ns/day) (hour/ns) -69: Performance: 1.039 23.095 +69: Performance: 9.023 2.660 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 69: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps @@ -171389,12 +171422,15 @@ 69: 69: Writing final coordinates. 69: +69: NOTE: 19 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 1.852 0.926 200.0 +69: Time: 0.213 0.107 199.9 69: (ns/day) (hour/ns) -69: Performance: 1.399 17.151 -69: [ OK ] CompelTest.SwapCanRun (2581 ms) -69: [----------] 1 test from CompelTest (2581 ms total) +69: Performance: 12.140 1.977 +69: [ OK ] CompelTest.SwapCanRun (619 ms) +69: [----------] 1 test from CompelTest (619 ms total) 69: 69: [----------] 6 tests from BondedInteractionsTest 69: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -171437,14 +171473,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 25 % of the run time was spent in pair search, +69: NOTE: 22 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 186.6 +69: Time: 0.000 0.000 184.2 69: (ns/day) (hour/ns) -69: Performance: 289.679 0.083 -69: Setting the LD random seed to -345014273 +69: Performance: 349.795 0.069 +69: Setting the LD random seed to 519692255 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -171453,7 +171489,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.NormalBondWorks (5 ms) +69: [ OK ] BondedInteractionsTest.NormalBondWorks (4 ms) 69: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: @@ -171494,14 +171530,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 20 % of the run time was spent in pair search, +69: NOTE: 18 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 184.3 +69: Time: 0.000 0.000 184.8 69: (ns/day) (hour/ns) -69: Performance: 354.934 0.068 -69: Setting the LD random seed to -295702531 +69: Performance: 348.115 0.069 +69: Setting the LD random seed to -1647387804 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -171510,7 +171546,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.TabulatedBondWorks (5 ms) +69: [ OK ] BondedInteractionsTest.TabulatedBondWorks (4 ms) 69: [ RUN ] BondedInteractionsTest.NormalAngleWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: @@ -171551,14 +171587,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 20 % of the run time was spent in pair search, +69: NOTE: 15 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 184.6 +69: Time: 0.000 0.000 184.9 69: (ns/day) (hour/ns) -69: Performance: 372.444 0.064 -69: Setting the LD random seed to -545261594 +69: Performance: 514.755 0.047 +69: Setting the LD random seed to 2146824183 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -171608,14 +171644,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 20 % of the run time was spent in pair search, +69: NOTE: 18 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 184.0 +69: Time: 0.000 0.000 184.3 69: (ns/day) (hour/ns) -69: Performance: 377.095 0.064 -69: Setting the LD random seed to -1594885651 +69: Performance: 354.934 0.068 +69: Setting the LD random seed to 1073610675 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -171665,14 +171701,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 19 % of the run time was spent in pair search, +69: NOTE: 18 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 184.6 +69: Time: 0.000 0.000 184.5 69: (ns/day) (hour/ns) -69: Performance: 361.304 0.066 -69: Setting the LD random seed to -1343234473 +69: Performance: 354.934 0.068 +69: Setting the LD random seed to -1429220417 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -171722,14 +171758,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 20 % of the run time was spent in pair search, +69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 184.2 +69: Time: 0.000 0.000 177.2 69: (ns/day) (hour/ns) -69: Performance: 380.660 0.063 -69: Setting the LD random seed to -202966657 +69: Performance: 338.680 0.071 +69: Setting the LD random seed to -1628438977 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -171738,8 +171774,8 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (5 ms) -69: [----------] 6 tests from BondedInteractionsTest (30 ms total) +69: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (4 ms) +69: [----------] 6 tests from BondedInteractionsTest (27 ms total) 69: 69: [----------] 2 tests from BoxDeformationTest 69: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -171779,22 +171815,22 @@ 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 158.9 +69: Time: 0.000 0.000 154.2 69: (ns/day) (hour/ns) -69: Performance: 756.551 0.032 +69: Performance: 897.000 0.027 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as double precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -546799721 +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1538824047 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: -69: Setting gen_seed to -1361051650 +69: Setting gen_seed to -1883637048 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (5 ms) +69: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (4 ms) 69: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -171823,7 +171859,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 20 steps, 0.0 ps. -69: Setting the LD random seed to -18089995 +69: Setting the LD random seed to 1534013303 69: 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: @@ -171844,12 +171880,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 1.517 0.758 200.0 +69: Time: 0.052 0.026 199.6 69: (ns/day) (hour/ns) -69: Performance: 4.785 5.016 +69: Performance: 139.896 0.172 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as double precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (1058 ms) -69: [----------] 2 tests from BoxDeformationTest (1063 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (307 ms) +69: [----------] 2 tests from BoxDeformationTest (311 ms total) 69: 69: [----------] 1 test from PositionRestraintCommTest 69: [ RUN ] PositionRestraintCommTest.PositionRestraintsTwoCOMs @@ -171899,7 +171935,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'Channel_coco in octane membrane' 69: 10 steps, 0.0 ps. -69: Setting the LD random seed to -276849153 +69: Setting the LD random seed to -646971777 69: 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: @@ -171938,13 +171974,16 @@ 69: 69: Writing final coordinates. 69: +69: NOTE: 11 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 1.918 0.959 200.0 +69: Time: 0.341 0.171 199.9 69: (ns/day) (hour/ns) -69: Performance: 1.982 12.110 +69: Performance: 11.146 2.153 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.edr as double precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (1303 ms) -69: [----------] 1 test from PositionRestraintCommTest (1303 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (509 ms) +69: [----------] 1 test from PositionRestraintCommTest (509 ms total) 69: 69: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 69: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -171983,7 +172022,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -1780788 +69: Setting the LD random seed to 1845493039 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -172006,9 +172045,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 1.573 0.787 200.0 +69: Time: 0.010 0.005 197.4 69: (ns/day) (hour/ns) -69: Performance: 0.549 43.711 +69: Performance: 85.647 0.280 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -172044,7 +172083,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to 872300019 +69: Setting the LD random seed to -318767506 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -172067,9 +172106,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.176 0.088 199.8 +69: Time: 0.009 0.005 197.4 69: (ns/day) (hour/ns) -69: Performance: 4.908 4.890 +69: Performance: 93.054 0.258 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (double precision) @@ -172077,7 +172116,7 @@ 69: 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (1167 ms) +69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (298 ms) 69: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: @@ -172114,7 +172153,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to 1605192366 +69: Setting the LD random seed to -1083703307 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -172137,9 +172176,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.018 0.009 198.4 +69: Time: 0.009 0.004 197.1 69: (ns/day) (hour/ns) -69: Performance: 48.499 0.495 +69: Performance: 96.874 0.248 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -172177,7 +172216,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -540104259 +69: Setting the LD random seed to -1744835076 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -172200,17 +172239,17 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.014 0.007 197.8 +69: Time: 0.009 0.005 197.1 69: (ns/day) (hour/ns) -69: Performance: 60.412 0.397 +69: Performance: 92.178 0.260 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 69: 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (42 ms) -69: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (1210 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (33 ms) +69: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (331 ms total) 69: 69: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 69: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -172242,7 +172281,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -1143210657 +69: Setting the LD random seed to 1892281294 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -172259,9 +172298,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.023 0.011 199.2 +69: Time: 0.009 0.005 197.5 69: (ns/day) (hour/ns) -69: Performance: 38.000 0.632 +69: Performance: 93.975 0.255 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -172292,7 +172331,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -675545221 +69: Setting the LD random seed to -858259468 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -172309,17 +172348,17 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.023 0.012 198.8 +69: Time: 0.010 0.005 197.0 69: (ns/day) (hour/ns) -69: Performance: 36.594 0.656 +69: Performance: 82.133 0.292 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 69: 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (34 ms) -69: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (35 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (19 ms) +69: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (19 ms total) 69: 69: [----------] 12 tests from FreezeWorks/FreezeGroupTest 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -172399,12 +172438,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.016 0.008 198.3 +69: Time: 0.008 0.004 197.5 69: (ns/day) (hour/ns) -69: Performance: 98.953 0.243 +69: Performance: 203.881 0.118 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (18 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (13 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -172481,12 +172520,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.012 0.006 197.6 +69: Time: 0.007 0.003 196.3 69: (ns/day) (hour/ns) -69: Performance: 125.955 0.191 +69: Performance: 223.344 0.107 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (17 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (13 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -172564,12 +172603,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.015 0.007 198.2 +69: Time: 0.008 0.004 196.9 69: (ns/day) (hour/ns) -69: Performance: 105.226 0.228 +69: Performance: 203.614 0.118 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (18 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (13 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -172647,12 +172686,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.012 0.006 197.9 +69: Time: 0.007 0.004 196.8 69: (ns/day) (hour/ns) -69: Performance: 127.826 0.188 +69: Performance: 215.095 0.112 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (17 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (13 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -172729,12 +172768,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.013 0.006 197.8 +69: Time: 0.007 0.004 197.0 69: (ns/day) (hour/ns) -69: Performance: 123.052 0.195 +69: Performance: 211.018 0.114 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (16 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (13 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 69: ./src/programs/mdrun/tests/freezegroups.cpp:209: Skipped 69: Parrinello-Rahman is not implemented in md-vv. @@ -172811,12 +172850,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.016 0.008 198.5 +69: Time: 0.008 0.004 197.9 69: (ns/day) (hour/ns) -69: Performance: 99.566 0.241 +69: Performance: 188.624 0.127 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (22 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (17 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -172889,12 +172928,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.015 0.008 198.1 +69: Time: 0.009 0.004 197.5 69: (ns/day) (hour/ns) -69: Performance: 99.938 0.240 +69: Performance: 176.899 0.136 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (21 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (17 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -172967,12 +173006,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.013 0.006 198.0 +69: Time: 0.008 0.004 197.5 69: (ns/day) (hour/ns) -69: Performance: 120.009 0.200 +69: Performance: 192.816 0.124 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (19 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (17 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -173043,12 +173082,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.015 0.008 199.0 +69: Time: 0.007 0.004 197.5 69: (ns/day) (hour/ns) -69: Performance: 103.447 0.232 +69: Performance: 207.118 0.116 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (39 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (35 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -173119,12 +173158,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.014 0.007 198.3 +69: Time: 0.009 0.004 197.5 69: (ns/day) (hour/ns) -69: Performance: 109.332 0.220 +69: Performance: 174.720 0.137 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (39 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (36 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -173195,13 +173234,13 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.012 0.006 198.0 +69: Time: 0.008 0.004 197.5 69: (ns/day) (hour/ns) -69: Performance: 128.770 0.186 +69: Performance: 196.784 0.122 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (38 ms) -69: [----------] 12 tests from FreezeWorks/FreezeGroupTest (271 ms total) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (35 ms) +69: [----------] 12 tests from FreezeWorks/FreezeGroupTest (228 ms total) 69: 69: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -173248,7 +173287,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to 2146956411 +69: Setting gen_seed to -352322577 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -173257,11 +173296,11 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.016 0.008 198.7 +69: Time: 0.006 0.003 197.9 69: (ns/day) (hour/ns) -69: Performance: 190.647 0.126 +69: Performance: 480.055 0.050 69: -69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (12 ms) +69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (7 ms) 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -173305,7 +173344,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to -538542242 +69: Setting gen_seed to -537526277 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -173314,11 +173353,11 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.015 0.008 198.6 +69: Time: 0.007 0.003 198.0 69: (ns/day) (hour/ns) -69: Performance: 205.371 0.117 +69: Performance: 469.955 0.051 69: -69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (12 ms) +69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (7 ms) 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -173363,7 +173402,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to -4325890 +69: Setting gen_seed to -1584390 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -173372,11 +173411,11 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.013 0.006 198.6 +69: Time: 0.008 0.004 198.3 69: (ns/day) (hour/ns) -69: Performance: 243.595 0.099 +69: Performance: 400.995 0.060 69: -69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (11 ms) +69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (7 ms) 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -173420,7 +173459,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to -312566277 +69: Setting gen_seed to -281092301 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -173429,19 +173468,19 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.014 0.007 198.5 +69: Time: 0.007 0.004 198.2 69: (ns/day) (hour/ns) -69: Performance: 217.476 0.110 +69: Performance: 442.927 0.054 69: -69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (11 ms) -69: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (48 ms total) +69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (7 ms) +69: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (29 ms total) 69: 69: [----------] Global test environment tear-down -69: [==========] 29 tests from 8 test suites ran. (6733 ms total) +69: [==========] 29 tests from 8 test suites ran. (2224 ms total) 69: [ PASSED ] 28 tests. 69: [ SKIPPED ] 1 test, listed below: 69: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -69/92 Test #69: MdrunTestsOneRank ......................... Passed 6.75 sec +69/92 Test #69: MdrunTestsOneRank ......................... Passed 2.24 sec test 70 Start 70: MdrunTestsTwoRanks @@ -173493,7 +173532,7 @@ 70: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 70: starting mdrun 'Channel_coco in octane membrane' 70: 2 steps, 0.0 ps. -70: Setting the LD random seed to -1086597542 +70: Setting the LD random seed to -114693 70: 70: Generated 330891 of the 330891 non-bonded parameter combinations 70: @@ -173540,19 +173579,15 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 2.4%. +70: Average load imbalance: 1.7%. 70: The balanceable part of the MD step is 26%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 0.6%. -70: +70: Part of the total run time spent waiting due to load imbalance: 0.4%. 70: -70: NOTE: 4 % of the run time was spent in domain decomposition, -70: 26 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.423 0.106 399.7 +70: Time: 4.144 1.036 400.0 70: (ns/day) (hour/ns) -70: Performance: 12.256 1.958 +70: Performance: 1.251 19.186 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 70: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps @@ -173578,15 +173613,12 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 15 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.313 0.078 399.6 +70: Time: 1.648 0.412 399.9 70: (ns/day) (hour/ns) -70: Performance: 16.541 1.451 -70: [ OK ] CompelTest.SwapCanRun (585 ms) -70: [----------] 1 test from CompelTest (585 ms total) +70: Performance: 3.145 7.632 +70: [ OK ] CompelTest.SwapCanRun (1837 ms) +70: [----------] 1 test from CompelTest (1837 ms total) 70: 70: [----------] 6 tests from BondedInteractionsTest 70: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -173629,15 +173661,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 20 % of the run time was spent in domain decomposition, -70: 17 % of the run time was spent in pair search, +70: NOTE: 24 % of the run time was spent in domain decomposition, +70: 15 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 379.1 +70: Time: 0.001 0.000 378.0 70: (ns/day) (hour/ns) -70: Performance: 230.527 0.104 -70: Setting the LD random seed to -1075905801 +70: Performance: 232.972 0.103 +70: Setting the LD random seed to -269090817 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -173687,15 +173719,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 21 % of the run time was spent in domain decomposition, -70: 14 % of the run time was spent in pair search, +70: NOTE: 22 % of the run time was spent in domain decomposition, +70: 15 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 377.3 +70: Time: 0.001 0.000 378.4 70: (ns/day) (hour/ns) -70: Performance: 240.709 0.100 -70: Setting the LD random seed to -37913089 +70: Performance: 223.420 0.107 +70: Setting the LD random seed to -68481 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -173704,7 +173736,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.TabulatedBondWorks (5 ms) +70: [ OK ] BondedInteractionsTest.TabulatedBondWorks (6 ms) 70: [ RUN ] BondedInteractionsTest.NormalAngleWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: @@ -173745,15 +173777,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 22 % of the run time was spent in domain decomposition, +70: NOTE: 23 % of the run time was spent in domain decomposition, 70: 16 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 379.1 +70: Time: 0.001 0.000 381.1 70: (ns/day) (hour/ns) -70: Performance: 344.312 0.070 -70: Setting the LD random seed to -12585537 +70: Performance: 286.020 0.084 +70: Setting the LD random seed to -10525 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -173762,7 +173794,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.NormalAngleWorks (4 ms) +70: [ OK ] BondedInteractionsTest.NormalAngleWorks (5 ms) 70: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: @@ -173803,15 +173835,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 22 % of the run time was spent in domain decomposition, +70: NOTE: 21 % of the run time was spent in domain decomposition, 70: 15 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 382.2 +70: Time: 0.002 0.000 378.7 70: (ns/day) (hour/ns) -70: Performance: 262.886 0.091 -70: Setting the LD random seed to -1109393505 +70: Performance: 212.295 0.113 +70: Setting the LD random seed to -71828225 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -173861,15 +173893,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 20 % of the run time was spent in domain decomposition, -70: 15 % of the run time was spent in pair search, +70: NOTE: 21 % of the run time was spent in domain decomposition, +70: 13 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 378.0 +70: Time: 0.002 0.000 380.2 70: (ns/day) (hour/ns) -70: Performance: 231.854 0.104 -70: Setting the LD random seed to -478291969 +70: Performance: 198.134 0.121 +70: Setting the LD random seed to -277365889 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -173878,7 +173910,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.NormalDihedralWorks (4 ms) +70: [ OK ] BondedInteractionsTest.NormalDihedralWorks (5 ms) 70: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: @@ -173919,15 +173951,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 21 % of the run time was spent in domain decomposition, -70: 13 % of the run time was spent in pair search, +70: NOTE: 22 % of the run time was spent in domain decomposition, +70: 15 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 377.2 +70: Time: 0.002 0.000 379.1 70: (ns/day) (hour/ns) -70: Performance: 244.444 0.098 -70: Setting the LD random seed to -537165963 +70: Performance: 208.449 0.115 +70: Setting the LD random seed to 1333745135 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -173937,7 +173969,7 @@ 70: 70: This run will generate roughly 0 Mb of data 70: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (5 ms) -70: [----------] 6 tests from BondedInteractionsTest (30 ms total) +70: [----------] 6 tests from BondedInteractionsTest (34 ms total) 70: 70: [----------] 2 tests from BoxDeformationTest 70: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -173974,21 +174006,21 @@ 70: 0 steps, 0.0 ps. 70: 70: NOTE: 25 % of the run time was spent in domain decomposition, -70: 21 % of the run time was spent in pair search, +70: 25 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 319.2 +70: Time: 0.001 0.000 323.6 70: (ns/day) (hour/ns) -70: Performance: 650.899 0.037 +70: Performance: 708.135 0.034 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as double precision energy file -70: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1082654730 +70: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -2231617 70: 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: -70: Setting gen_seed to -608176294 +70: Setting gen_seed to -21013027 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -174022,7 +174054,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 20 steps, 0.0 ps. -70: Setting the LD random seed to -692094466 +70: Setting the LD random seed to -587798828 70: 70: Generated 330891 of the 330891 non-bonded parameter combinations 70: @@ -174045,18 +174077,18 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 0.5%. -70: The balanceable part of the MD step is 63%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 0.3%. +70: Average load imbalance: 2.9%. +70: The balanceable part of the MD step is 58%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 1.7%. 70: 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.082 0.020 398.8 +70: Time: 0.077 0.019 398.7 70: (ns/day) (hour/ns) -70: Performance: 177.133 0.135 +70: Performance: 187.069 0.128 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as double precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (319 ms) -70: [----------] 2 tests from BoxDeformationTest (325 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (305 ms) +70: [----------] 2 tests from BoxDeformationTest (310 ms total) 70: 70: [----------] 1 test from PositionRestraintCommTest 70: [ RUN ] PositionRestraintCommTest.PositionRestraintsTwoCOMs @@ -174106,7 +174138,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Channel_coco in octane membrane' 70: 10 steps, 0.0 ps. -70: Setting the LD random seed to -82305 +70: Setting the LD random seed to -805409795 70: 70: Generated 330891 of the 330891 non-bonded parameter combinations 70: @@ -174145,16 +174177,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 17 % of the run time was spent communicating energies, +70: NOTE: 14 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.439 0.110 399.7 +70: Time: 0.418 0.104 399.7 70: (ns/day) (hour/ns) -70: Performance: 17.298 1.387 +70: Performance: 18.195 1.319 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.edr as double precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (459 ms) -70: [----------] 1 test from PositionRestraintCommTest (459 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (460 ms) +70: [----------] 1 test from PositionRestraintCommTest (460 ms total) 70: 70: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 70: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -174193,7 +174225,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -85009673 +70: Setting the LD random seed to -4374713 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -174215,13 +174247,13 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 41 % of the run time was spent communicating energies, +70: NOTE: 34 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.032 0.008 395.1 +70: Time: 0.020 0.005 395.2 70: (ns/day) (hour/ns) -70: Performance: 53.279 0.450 +70: Performance: 83.567 0.287 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -174257,7 +174289,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -44335634 +70: Setting the LD random seed to -586336785 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -174279,13 +174311,13 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 43 % of the run time was spent communicating energies, +70: NOTE: 36 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.029 0.007 394.9 +70: Time: 0.017 0.004 391.2 70: (ns/day) (hour/ns) -70: Performance: 58.669 0.409 +70: Performance: 96.781 0.248 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (double precision) @@ -174293,7 +174325,7 @@ 70: 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (306 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (299 ms) 70: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: @@ -174330,7 +174362,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -235081034 +70: Setting the LD random seed to -293863626 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -174352,13 +174384,13 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 40 % of the run time was spent communicating energies, +70: NOTE: 34 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.028 0.007 394.3 +70: Time: 0.020 0.005 392.9 70: (ns/day) (hour/ns) -70: Performance: 61.858 0.388 +70: Performance: 84.779 0.283 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -174396,7 +174428,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -819969 +70: Setting the LD random seed to -659617 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -174418,21 +174450,21 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 44 % of the run time was spent communicating energies, +70: NOTE: 37 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.031 0.008 395.6 +70: Time: 0.019 0.005 392.2 70: (ns/day) (hour/ns) -70: Performance: 54.892 0.437 +70: Performance: 89.428 0.268 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 70: 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (62 ms) -70: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (369 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (38 ms) +70: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (337 ms total) 70: 70: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 70: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -174464,7 +174496,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -536969345 +70: Setting the LD random seed to -154151954 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -174480,13 +174512,13 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 47 % of the run time was spent communicating energies, +70: NOTE: 46 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.038 0.010 397.3 +70: Time: 0.023 0.006 393.9 70: (ns/day) (hour/ns) -70: Performance: 44.900 0.535 +70: Performance: 73.361 0.327 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -174517,7 +174549,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -382349410 +70: Setting the LD random seed to 2041540215 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -174533,21 +174565,21 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 47 % of the run time was spent communicating energies, +70: NOTE: 45 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.037 0.009 395.6 +70: Time: 0.020 0.005 393.0 70: (ns/day) (hour/ns) -70: Performance: 46.733 0.514 +70: Performance: 84.718 0.283 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 70: 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (31 ms) -70: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (31 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (23 ms) +70: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (23 ms total) 70: 70: [----------] 12 tests from FreezeWorks/FreezeGroupTest 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -174629,27 +174661,21 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 16.3%. -70: The balanceable part of the MD step is 44%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 7.2%. +70: Average load imbalance: 6.9%. +70: The balanceable part of the MD step is 48%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 3.3%. 70: -70: NOTE: 7.2 % of the available CPU time was lost due to load imbalance -70: in the domain decomposition. -70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -70: You can also consider manually changing the decomposition (option -dd); -70: e.g. by using fewer domains along the box dimension in which there is -70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 44 % of the run time was spent communicating energies, +70: NOTE: 40 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.027 0.007 395.4 +70: Time: 0.020 0.005 394.6 70: (ns/day) (hour/ns) -70: Performance: 111.848 0.215 +70: Performance: 151.549 0.158 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (22 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (16 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -174728,27 +174754,21 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 12.2%. -70: The balanceable part of the MD step is 42%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 5.1%. +70: Average load imbalance: 9.2%. +70: The balanceable part of the MD step is 40%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 3.7%. 70: -70: NOTE: 5.1 % of the available CPU time was lost due to load imbalance -70: in the domain decomposition. -70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -70: You can also consider manually changing the decomposition (option -dd); -70: e.g. by using fewer domains along the box dimension in which there is -70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 44 % of the run time was spent communicating energies, +70: NOTE: 41 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.027 0.007 395.0 +70: Time: 0.016 0.004 392.4 70: (ns/day) (hour/ns) -70: Performance: 115.109 0.208 +70: Performance: 186.110 0.129 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (22 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (15 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -174828,21 +174848,27 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 11.9%. -70: The balanceable part of the MD step is 42%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 5.0%. +70: Average load imbalance: 17.9%. +70: The balanceable part of the MD step is 46%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 8.2%. 70: +70: NOTE: 8.2 % of the available CPU time was lost due to load imbalance +70: in the domain decomposition. +70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +70: You can also consider manually changing the decomposition (option -dd); +70: e.g. by using fewer domains along the box dimension in which there is +70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 44 % of the run time was spent communicating energies, +70: NOTE: 40 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.026 0.007 394.9 +70: Time: 0.021 0.005 396.4 70: (ns/day) (hour/ns) -70: Performance: 117.997 0.203 +70: Performance: 144.142 0.167 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (21 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (16 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -174922,27 +174948,21 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 20.6%. -70: The balanceable part of the MD step is 49%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 10.0%. +70: Average load imbalance: 8.1%. +70: The balanceable part of the MD step is 45%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 3.7%. 70: -70: NOTE: 10.0 % of the available CPU time was lost due to load imbalance -70: in the domain decomposition. -70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -70: You can also consider manually changing the decomposition (option -dd); -70: e.g. by using fewer domains along the box dimension in which there is -70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 43 % of the run time was spent communicating energies, +70: NOTE: 40 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.036 0.009 396.2 +70: Time: 0.017 0.004 393.5 70: (ns/day) (hour/ns) -70: Performance: 85.011 0.282 +70: Performance: 179.504 0.134 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (20 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (15 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -175021,27 +175041,21 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 20.2%. -70: The balanceable part of the MD step is 49%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 9.9%. +70: Average load imbalance: 9.9%. +70: The balanceable part of the MD step is 50%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 5.0%. 70: -70: NOTE: 9.9 % of the available CPU time was lost due to load imbalance -70: in the domain decomposition. -70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -70: You can also consider manually changing the decomposition (option -dd); -70: e.g. by using fewer domains along the box dimension in which there is -70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 43 % of the run time was spent communicating energies, +70: NOTE: 39 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.031 0.008 395.8 +70: Time: 0.017 0.004 392.6 70: (ns/day) (hour/ns) -70: Performance: 98.673 0.243 +70: Performance: 177.019 0.136 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (19 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (15 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 70: ./src/programs/mdrun/tests/freezegroups.cpp:209: Skipped 70: Parrinello-Rahman is not implemented in md-vv. @@ -175117,16 +175131,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 42 % of the run time was spent communicating energies, +70: NOTE: 41 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.027 0.007 395.8 +70: Time: 0.018 0.005 393.9 70: (ns/day) (hour/ns) -70: Performance: 112.757 0.213 +70: Performance: 171.626 0.140 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (21 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (18 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -175198,16 +175212,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 44 % of the run time was spent communicating energies, +70: NOTE: 41 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.033 0.008 396.2 +70: Time: 0.016 0.004 395.6 70: (ns/day) (hour/ns) -70: Performance: 93.674 0.256 +70: Performance: 190.669 0.126 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (22 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (17 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -175279,16 +175293,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 46 % of the run time was spent communicating energies, +70: NOTE: 39 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.030 0.008 397.6 +70: Time: 0.019 0.005 396.2 70: (ns/day) (hour/ns) -70: Performance: 102.919 0.233 +70: Performance: 162.130 0.148 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (22 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (18 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -175358,16 +175372,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 45 % of the run time was spent communicating energies, +70: NOTE: 40 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.023 0.006 394.8 +70: Time: 0.017 0.004 393.1 70: (ns/day) (hour/ns) -70: Performance: 133.681 0.180 +70: Performance: 179.016 0.134 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (39 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (37 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -175437,16 +175451,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 43 % of the run time was spent communicating energies, +70: NOTE: 42 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.031 0.008 396.5 +70: Time: 0.020 0.005 396.6 70: (ns/day) (hour/ns) -70: Performance: 101.002 0.238 +70: Performance: 156.528 0.153 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (41 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (37 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -175516,17 +175530,17 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 46 % of the run time was spent communicating energies, +70: NOTE: 39 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.030 0.008 397.6 +70: Time: 0.016 0.004 392.9 70: (ns/day) (hour/ns) -70: Performance: 102.227 0.235 +70: Performance: 187.238 0.128 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (40 ms) -70: [----------] 12 tests from FreezeWorks/FreezeGroupTest (295 ms total) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (36 ms) +70: [----------] 12 tests from FreezeWorks/FreezeGroupTest (245 ms total) 70: 70: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -175573,7 +175587,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to -1049411 +70: Setting gen_seed to -648024581 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -175584,20 +175598,20 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 2.0%. -70: The balanceable part of the MD step is 38%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 0.8%. +70: Average load imbalance: 1.6%. +70: The balanceable part of the MD step is 42%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 0.7%. 70: 70: -70: NOTE: 47 % of the run time was spent communicating energies, +70: NOTE: 42 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.035 0.009 397.1 +70: Time: 0.016 0.004 393.2 70: (ns/day) (hour/ns) -70: Performance: 176.535 0.136 +70: Performance: 388.481 0.062 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (16 ms) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (8 ms) 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -175641,7 +175655,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to 1072693243 +70: Setting gen_seed to 702517071 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -175652,20 +175666,20 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 3.8%. -70: The balanceable part of the MD step is 38%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 1.5%. +70: Average load imbalance: 10.9%. +70: The balanceable part of the MD step is 40%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 4.3%. 70: 70: -70: NOTE: 45 % of the run time was spent communicating energies, +70: NOTE: 41 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.025 0.006 395.7 +70: Time: 0.015 0.004 392.6 70: (ns/day) (hour/ns) -70: Performance: 249.164 0.096 +70: Performance: 405.885 0.059 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (13 ms) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (8 ms) 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -175710,7 +175724,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to -7490118 +70: Setting gen_seed to 1307768173 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -175721,20 +175735,20 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 2.7%. +70: Average load imbalance: 1.4%. 70: The balanceable part of the MD step is 49%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 1.3%. +70: Part of the total run time spent waiting due to load imbalance: 0.7%. 70: 70: -70: NOTE: 44 % of the run time was spent communicating energies, +70: NOTE: 41 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.027 0.007 396.3 +70: Time: 0.015 0.004 395.4 70: (ns/day) (hour/ns) -70: Performance: 226.823 0.106 +70: Performance: 400.441 0.060 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (14 ms) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (8 ms) 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -175778,7 +175792,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to 2147403311 +70: Setting gen_seed to -50536488 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -175789,28 +175803,28 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 5.3%. -70: The balanceable part of the MD step is 49%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 2.6%. +70: Average load imbalance: 1.6%. +70: The balanceable part of the MD step is 52%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 0.8%. 70: 70: -70: NOTE: 43 % of the run time was spent communicating energies, +70: NOTE: 39 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.024 0.006 392.1 +70: Time: 0.015 0.004 393.0 70: (ns/day) (hour/ns) -70: Performance: 252.604 0.095 +70: Performance: 399.436 0.060 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (13 ms) -70: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (57 ms total) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (8 ms) +70: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (35 ms total) 70: 70: [----------] Global test environment tear-down -70: [==========] 29 tests from 8 test suites ran. (2336 ms total) +70: [==========] 29 tests from 8 test suites ran. (3447 ms total) 70: [ PASSED ] 28 tests. 70: [ SKIPPED ] 1 test, listed below: 70: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -70/92 Test #70: MdrunTestsTwoRanks ........................ Passed 2.36 sec +70/92 Test #70: MdrunTestsTwoRanks ........................ Passed 3.46 sec test 71 Start 71: MdrunSingleRankAlgorithmsTests @@ -175853,7 +175867,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Alanine dipeptide in vacuo' 71: 200 steps, 0.4 ps. -71: Setting the LD random seed to -688914433 +71: Setting the LD random seed to -1082551 71: 71: Generated 2145 of the 2145 non-bonded parameter combinations 71: @@ -175888,11 +175902,11 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.033 0.016 199.2 +71: Time: 0.032 0.016 199.4 71: (ns/day) (hour/ns) -71: Performance: 2115.995 0.011 -71: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (61 ms) -71: [----------] 1 test from DispersionCorrectionTest (61 ms total) +71: Performance: 2173.646 0.011 +71: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (46 ms) +71: [----------] 1 test from DispersionCorrectionTest (46 ms total) 71: 71: [----------] 1 test from OriresTest 71: [ RUN ] OriresTest.OriresCanRun @@ -175922,7 +175936,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'GUANINE NUCLEOTIDE-BINDING PROTEIN G(T), ALPHA-1' 71: 10 steps, 0.0 ps. -71: Setting the LD random seed to -872498209 +71: Setting the LD random seed to 905826761 71: 71: Generated 2145 of the 2145 non-bonded parameter combinations 71: @@ -175951,11 +175965,11 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.018 0.009 198.8 +71: Time: 0.013 0.007 198.5 71: (ns/day) (hour/ns) -71: Performance: 205.801 0.117 -71: [ OK ] OriresTest.OriresCanRun (405 ms) -71: [----------] 1 test from OriresTest (405 ms total) +71: Performance: 289.805 0.083 +71: [ OK ] OriresTest.OriresCanRun (363 ms) +71: [----------] 1 test from OriresTest (363 ms total) 71: 71: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest 71: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 @@ -175988,7 +176002,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Dipoles' 71: 20 steps, 0.1 ps. -71: Setting the LD random seed to 1064827883 +71: Setting the LD random seed to -684089377 71: 71: Generated 1 of the 1 non-bonded parameter combinations 71: @@ -176009,13 +176023,13 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.025 0.012 198.6 +71: Time: 0.024 0.012 199.0 71: (ns/day) (hour/ns) -71: Performance: 367.299 0.065 +71: Performance: 373.024 0.064 71: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.edr as double precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 trr version: GMX_trn_file (double precision) 71: -71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (471 ms) +71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (478 ms) 71: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/1 71: Test system 'epsilon-surface-constraint' cannot run with 1 ranks. 71: The supported numbers are > 1. @@ -176060,7 +176074,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Dipoles' 71: 20 steps, 0.1 ps. -71: Setting the LD random seed to -272629762 +71: Setting the LD random seed to 1605349210 71: 71: Generated 1 of the 1 non-bonded parameter combinations 71: @@ -176079,18 +176093,18 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.025 0.012 198.9 +71: Time: 0.016 0.008 198.6 71: (ns/day) (hour/ns) -71: Performance: 365.682 0.066 +71: Performance: 546.612 0.044 71: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.edr as double precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 -71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (168 ms) -71: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (640 ms total) +71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (171 ms) +71: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (650 ms total) 71: 71: [----------] Global test environment tear-down -71: [==========] 5 tests from 3 test suites ran. (1190 ms total) +71: [==========] 5 tests from 3 test suites ran. (1113 ms total) 71: [ PASSED ] 5 tests. -71/92 Test #71: MdrunSingleRankAlgorithmsTests ............ Passed 1.20 sec +71/92 Test #71: MdrunSingleRankAlgorithmsTests ............ Passed 1.13 sec test 72 Start 72: Minimize1RankTests @@ -176162,7 +176176,7 @@ 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (298 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (281 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -176228,7 +176242,7 @@ 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (282 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (270 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -176294,7 +176308,7 @@ 72: turning H bonds into constraints... 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (55 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (60 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -176367,7 +176381,7 @@ 72: turning H bonds into constraints... 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (55 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (53 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -176539,7 +176553,7 @@ 72: 72: This run will generate roughly 0 Mb of data 72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (10 ms) -72: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (712 ms total) +72: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (687 ms total) 72: 72: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -176774,7 +176788,7 @@ 72: Excluding 3 bonded neighbours molecule type 'Glycine' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (56 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (54 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -176923,13 +176937,13 @@ 72: Excluding 3 bonded neighbours molecule type 'Glycine' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (55 ms) -72: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (182 ms total) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (54 ms) +72: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (178 ms total) 72: 72: [----------] Global test environment tear-down -72: [==========] 12 tests from 2 test suites ran. (939 ms total) +72: [==========] 12 tests from 2 test suites ran. (905 ms total) 72: [ PASSED ] 12 tests. -72/92 Test #72: Minimize1RankTests ........................ Passed 0.95 sec +72/92 Test #72: Minimize1RankTests ........................ Passed 0.92 sec test 73 Start 73: Minimize2RankTests @@ -177001,7 +177015,7 @@ 73: Excluding 2 bonded neighbours molecule type 'SOL' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (301 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (279 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -177067,7 +177081,7 @@ 73: Excluding 2 bonded neighbours molecule type 'SOL' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (283 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (267 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -177133,7 +177147,7 @@ 73: turning H bonds into constraints... 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (59 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (57 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -177206,7 +177220,7 @@ 73: turning H bonds into constraints... 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (55 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (54 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -177378,7 +177392,7 @@ 73: 73: This run will generate roughly 0 Mb of data 73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (11 ms) -73: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (721 ms total) +73: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (681 ms total) 73: 73: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -177584,7 +177598,7 @@ 73: Excluding 3 bonded neighbours molecule type 'Glycine' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (59 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (56 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -177651,7 +177665,7 @@ 73: Excluding 3 bonded neighbours molecule type 'Glycine' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (57 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (55 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -177697,12 +177711,12 @@ 73: 73: This run will generate roughly 0 Mb of data 73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (52 ms) -73: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (182 ms total) +73: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (176 ms total) 73: 73: [----------] Global test environment tear-down -73: [==========] 12 tests from 2 test suites ran. (949 ms total) +73: [==========] 12 tests from 2 test suites ran. (898 ms total) 73: [ PASSED ] 12 tests. -73/92 Test #73: Minimize2RankTests ........................ Passed 0.97 sec +73/92 Test #73: Minimize2RankTests ........................ Passed 0.91 sec test 74 Start 74: MdrunNonIntegratorTests @@ -177723,7 +177737,7 @@ 74: 74: Coulomb LJ comb. SIMD Mcycles Mcycles/it. pairs/cycle 74: total useful -74: Ewald all geom. 4xM 26.641 26.6414 0.0398 0.0236 +74: Ewald all geom. 4xM 26.623 26.6228 0.0398 0.0237 74: [ OK ] NonbondedBenchTest.BasicEndToEndTest (31 ms) 74: [----------] 1 test from NonbondedBenchTest (31 ms total) 74: @@ -177800,7 +177814,7 @@ 74: Full matrix storage format, nrow=18, ncols=18 74: Writing eigenfrequencies - negative eigenvalues will be set to zero. 74: Cannot compute entropy when -first = 7 -74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/0 (13 ms) +74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/0 (7 ms) 74: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_1_input.mdp]: @@ -177882,7 +177896,7 @@ 74: Full matrix storage format, nrow=768, ncols=768 74: Writing eigenfrequencies - negative eigenvalues will be set to zero. 74: Cannot compute entropy when -first = 7 -74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/1 (813 ms) +74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/1 (808 ms) 74: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/2 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_2_input.mdp]: @@ -177955,7 +177969,7 @@ 74: Full matrix storage format, nrow=18, ncols=18 74: Writing eigenfrequencies - negative eigenvalues will be set to zero. 74: Cannot compute entropy when -first = 7 -74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/2 (300 ms) +74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/2 (284 ms) 74: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/3 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_3_input.mdp]: @@ -178033,7 +178047,7 @@ 74: Full matrix storage format, nrow=9, ncols=9 74: Writing eigenfrequencies - negative eigenvalues will be set to zero. 74: Cannot compute entropy when -first = 7 -74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/3 (281 ms) +74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/3 (263 ms) 74: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/4 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_4_input.mdp]: @@ -178102,8 +178116,8 @@ 74: Full matrix storage format, nrow=18, ncols=18 74: Writing eigenfrequencies - negative eigenvalues will be set to zero. 74: Cannot compute entropy when -first = 7 -74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/4 (8 ms) -74: [----------] 5 tests from NormalModesWorks/NormalModesTest (1417 ms total) +74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/4 (7 ms) +74: [----------] 5 tests from NormalModesWorks/NormalModesTest (1371 ms total) 74: 74: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 @@ -178157,9 +178171,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.018 0.009 199.3 +74: Time: 0.010 0.005 198.2 74: (ns/day) (hour/ns) -74: Performance: 162.789 0.147 +74: Performance: 286.606 0.084 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -178176,18 +178190,18 @@ 74: trr version: GMX_trn_file (double precision) 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 21 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.000 193.7 +74: Time: 0.001 0.001 193.2 74: (ns/day) (hour/ns) -74: Performance: 3504.320 0.007 +74: Performance: 2173.816 0.011 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (16 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (12 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]: @@ -178239,9 +178253,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.028 0.014 199.7 +74: Time: 0.011 0.005 199.1 74: (ns/day) (hour/ns) -74: Performance: 103.515 0.232 +74: Performance: 275.100 0.087 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -178261,14 +178275,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.000 193.5 +74: Time: 0.001 0.001 193.4 74: (ns/day) (hour/ns) -74: Performance: 3556.925 0.007 +74: Performance: 2245.933 0.011 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (20 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (12 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_input.mdp]: @@ -178314,9 +178328,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.029 0.015 199.4 +74: Time: 0.008 0.004 197.7 74: (ns/day) (hour/ns) -74: Performance: 100.816 0.238 +74: Performance: 379.908 0.063 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 100, rlist from 0.712 to 0.746 @@ -178333,18 +178347,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 21 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 193.6 +74: Time: 0.001 0.001 193.3 74: (ns/day) (hour/ns) -74: Performance: 2173.049 0.011 +74: Performance: 2256.628 0.011 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (22 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (11 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_input.mdp]: @@ -178392,9 +178406,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.014 0.007 199.0 +74: Time: 0.008 0.004 197.9 74: (ns/day) (hour/ns) -74: Performance: 202.179 0.119 +74: Performance: 386.705 0.062 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -178415,14 +178429,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 193.2 +74: Time: 0.001 0.001 193.9 74: (ns/day) (hour/ns) -74: Performance: 2265.757 0.011 +74: Performance: 2232.908 0.011 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (17 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (11 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]: @@ -178483,9 +178497,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.019 0.010 198.8 +74: Time: 0.014 0.007 198.3 74: (ns/day) (hour/ns) -74: Performance: 154.606 0.155 +74: Performance: 210.871 0.114 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -178501,18 +178515,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 21 % of the run time was spent in pair search, +74: NOTE: 22 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 193.3 +74: Time: 0.001 0.001 193.1 74: (ns/day) (hour/ns) -74: Performance: 2124.343 0.011 +74: Performance: 2033.870 0.012 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (301 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (279 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: @@ -178573,9 +178587,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.021 0.011 199.4 +74: Time: 0.011 0.005 198.9 74: (ns/day) (hour/ns) -74: Performance: 138.587 0.173 +74: Performance: 269.551 0.089 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -178591,18 +178605,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 23 % of the run time was spent in pair search, +74: NOTE: 22 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.000 193.8 +74: Time: 0.001 0.001 193.8 74: (ns/day) (hour/ns) -74: Performance: 3159.279 0.008 +74: Performance: 2041.284 0.012 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (306 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (284 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]: @@ -178657,9 +178671,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.019 0.009 199.2 +74: Time: 0.015 0.007 198.6 74: (ns/day) (hour/ns) -74: Performance: 157.960 0.152 +74: Performance: 198.614 0.121 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 100, rlist from 0.736 to 0.834 @@ -178676,18 +178690,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 19 % of the run time was spent in pair search, +74: NOTE: 22 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 194.3 +74: Time: 0.001 0.001 193.1 74: (ns/day) (hour/ns) -74: Performance: 1753.157 0.014 +74: Performance: 2034.542 0.012 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (310 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (280 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]: @@ -178744,9 +178758,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.021 0.010 198.9 +74: Time: 0.011 0.005 198.1 74: (ns/day) (hour/ns) -74: Performance: 141.515 0.170 +74: Performance: 275.162 0.087 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -178763,18 +178777,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 21 % of the run time was spent in pair search, +74: NOTE: 22 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 192.9 +74: Time: 0.001 0.001 193.3 74: (ns/day) (hour/ns) -74: Performance: 2004.097 0.012 +74: Performance: 2079.174 0.012 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (307 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (283 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: @@ -178860,9 +178874,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.016 0.008 198.4 +74: Time: 0.009 0.005 197.3 74: (ns/day) (hour/ns) -74: Performance: 182.601 0.131 +74: Performance: 316.756 0.076 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -178884,14 +178898,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 195.4 +74: Time: 0.002 0.001 194.9 74: (ns/day) (hour/ns) -74: Performance: 1870.815 0.013 +74: Performance: 1402.366 0.017 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (24 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (21 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: @@ -178977,9 +178991,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.014 0.007 198.9 +74: Time: 0.010 0.005 197.5 74: (ns/day) (hour/ns) -74: Performance: 203.112 0.118 +74: Performance: 277.404 0.087 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -179001,14 +179015,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 195.5 +74: Time: 0.002 0.001 194.9 74: (ns/day) (hour/ns) -74: Performance: 2025.845 0.012 +74: Performance: 1418.838 0.017 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (22 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (21 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]: @@ -179087,9 +179101,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.015 0.008 198.8 +74: Time: 0.010 0.005 197.7 74: (ns/day) (hour/ns) -74: Performance: 190.506 0.126 +74: Performance: 284.409 0.084 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 80, rlist from 0.75 to 0.871 @@ -179108,18 +179122,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 21 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 195.3 +74: Time: 0.002 0.001 194.8 74: (ns/day) (hour/ns) -74: Performance: 1378.209 0.017 +74: Performance: 1460.895 0.016 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (93 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (90 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]: @@ -179200,9 +179214,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.040 0.020 199.4 +74: Time: 0.010 0.005 198.6 74: (ns/day) (hour/ns) -74: Performance: 74.094 0.324 +74: Performance: 281.229 0.085 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 25, rlist from 0.73 to 0.814 @@ -179221,19 +179235,19 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 19 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 194.9 +74: Time: 0.002 0.001 195.4 74: (ns/day) (hour/ns) -74: Performance: 1472.769 0.016 +74: Performance: 1899.659 0.013 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (61 ms) -74: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (1507 ms total) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (45 ms) +74: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (1355 ms total) 74: 74: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 @@ -179303,9 +179317,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.018 0.009 198.8 +74: Time: 0.011 0.006 198.3 74: (ns/day) (hour/ns) -74: Performance: 158.370 0.152 +74: Performance: 255.870 0.094 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -179325,14 +179339,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 186.2 +74: Time: 0.002 0.001 188.7 74: (ns/day) (hour/ns) -74: Performance: 1164.794 0.021 +74: Performance: 1573.587 0.015 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (25 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (19 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]: @@ -179400,9 +179414,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.017 0.009 198.8 +74: Time: 0.017 0.008 198.8 74: (ns/day) (hour/ns) -74: Performance: 167.672 0.143 +74: Performance: 173.372 0.138 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -179422,14 +179436,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 186.4 +74: Time: 0.002 0.001 187.6 74: (ns/day) (hour/ns) -74: Performance: 1151.513 0.021 +74: Performance: 1549.835 0.015 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (24 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (22 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]: @@ -179497,9 +179511,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.018 0.009 198.9 +74: Time: 0.011 0.006 198.3 74: (ns/day) (hour/ns) -74: Performance: 159.386 0.151 +74: Performance: 258.306 0.093 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -179519,14 +179533,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 186.8 +74: Time: 0.002 0.001 187.8 74: (ns/day) (hour/ns) -74: Performance: 1151.728 0.021 +74: Performance: 1556.885 0.015 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (24 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (19 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]: @@ -179594,9 +179608,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.018 0.009 198.8 +74: Time: 0.012 0.006 198.4 74: (ns/day) (hour/ns) -74: Performance: 162.557 0.148 +74: Performance: 240.498 0.100 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -179612,18 +179626,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 18 % of the run time was spent in pair search, +74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 186.5 +74: Time: 0.002 0.001 187.8 74: (ns/day) (hour/ns) -74: Performance: 1187.928 0.020 +74: Performance: 1558.066 0.015 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (24 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (19 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]: @@ -179691,9 +179705,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.018 0.009 198.2 +74: Time: 0.010 0.005 198.0 74: (ns/day) (hour/ns) -74: Performance: 164.418 0.146 +74: Performance: 294.667 0.081 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -179709,18 +179723,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 18 % of the run time was spent in pair search, +74: NOTE: 19 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 185.9 +74: Time: 0.002 0.001 188.3 74: (ns/day) (hour/ns) -74: Performance: 1211.523 0.020 +74: Performance: 1501.119 0.016 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (24 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (18 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]: @@ -179788,9 +179802,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.018 0.009 198.9 +74: Time: 0.010 0.005 198.1 74: (ns/day) (hour/ns) -74: Performance: 165.332 0.145 +74: Performance: 288.417 0.083 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -179806,18 +179820,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 18 % of the run time was spent in pair search, +74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 185.9 +74: Time: 0.002 0.001 187.7 74: (ns/day) (hour/ns) -74: Performance: 1206.304 0.020 +74: Performance: 1569.578 0.015 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (24 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (18 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]: @@ -179885,9 +179899,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.017 0.009 198.8 +74: Time: 0.011 0.005 198.2 74: (ns/day) (hour/ns) -74: Performance: 170.710 0.141 +74: Performance: 270.166 0.089 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -179907,14 +179921,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 183.4 +74: Time: 0.002 0.001 187.6 74: (ns/day) (hour/ns) -74: Performance: 1141.908 0.021 +74: Performance: 1554.528 0.015 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (24 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (19 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]: @@ -179982,9 +179996,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.021 0.011 199.0 +74: Time: 0.012 0.006 198.3 74: (ns/day) (hour/ns) -74: Performance: 136.705 0.176 +74: Performance: 252.514 0.095 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -180000,18 +180014,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 18 % of the run time was spent in pair search, +74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 185.6 +74: Time: 0.002 0.001 187.8 74: (ns/day) (hour/ns) -74: Performance: 1183.137 0.020 +74: Performance: 1548.666 0.015 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (26 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (19 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: @@ -180079,9 +180093,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.018 0.009 198.8 +74: Time: 0.011 0.006 198.3 74: (ns/day) (hour/ns) -74: Performance: 164.903 0.146 +74: Performance: 260.656 0.092 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -180097,18 +180111,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 18 % of the run time was spent in pair search, +74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 186.2 +74: Time: 0.002 0.001 187.6 74: (ns/day) (hour/ns) -74: Performance: 1211.523 0.020 +74: Performance: 1544.783 0.016 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (24 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (19 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: @@ -180176,9 +180190,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.016 0.008 198.0 +74: Time: 0.011 0.006 198.3 74: (ns/day) (hour/ns) -74: Performance: 182.877 0.131 +74: Performance: 254.108 0.094 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -180194,18 +180208,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 18 % of the run time was spent in pair search, +74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 186.3 +74: Time: 0.002 0.001 188.0 74: (ns/day) (hour/ns) -74: Performance: 1182.683 0.020 +74: Performance: 1486.989 0.016 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (23 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (19 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: @@ -180273,9 +180287,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.018 0.009 198.9 +74: Time: 0.010 0.005 198.2 74: (ns/day) (hour/ns) -74: Performance: 162.317 0.148 +74: Performance: 280.588 0.086 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -180291,18 +180305,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 18 % of the run time was spent in pair search, +74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 185.6 +74: Time: 0.002 0.001 188.5 74: (ns/day) (hour/ns) -74: Performance: 1198.559 0.020 +74: Performance: 1581.667 0.015 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (24 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (18 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: @@ -180370,9 +180384,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.022 0.011 199.4 +74: Time: 0.013 0.006 199.3 74: (ns/day) (hour/ns) -74: Performance: 136.209 0.176 +74: Performance: 230.587 0.104 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -180388,18 +180402,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 18 % of the run time was spent in pair search, +74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 186.0 +74: Time: 0.002 0.001 188.6 74: (ns/day) (hour/ns) -74: Performance: 1179.061 0.020 +74: Performance: 1557.278 0.015 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (26 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (20 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]: @@ -180467,9 +180481,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.023 0.012 199.6 +74: Time: 0.012 0.006 199.3 74: (ns/day) (hour/ns) -74: Performance: 126.203 0.190 +74: Performance: 248.953 0.096 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -180485,18 +180499,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 18 % of the run time was spent in pair search, +74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 186.1 +74: Time: 0.002 0.001 187.6 74: (ns/day) (hour/ns) -74: Performance: 1203.476 0.020 +74: Performance: 1561.225 0.015 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (27 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (19 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]: @@ -180564,9 +180578,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.023 0.012 199.5 +74: Time: 0.012 0.006 199.3 74: (ns/day) (hour/ns) -74: Performance: 127.280 0.189 +74: Performance: 239.777 0.100 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -180586,14 +180600,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 186.6 +74: Time: 0.002 0.001 187.8 74: (ns/day) (hour/ns) -74: Performance: 1148.507 0.021 +74: Performance: 1558.066 0.015 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (27 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (19 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]: @@ -180661,9 +180675,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.024 0.012 199.6 +74: Time: 0.013 0.007 199.4 74: (ns/day) (hour/ns) -74: Performance: 121.405 0.198 +74: Performance: 219.028 0.110 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -180683,14 +180697,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 186.1 +74: Time: 0.002 0.001 188.0 74: (ns/day) (hour/ns) -74: Performance: 1211.285 0.020 +74: Performance: 1551.787 0.015 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (27 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (20 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: @@ -180758,9 +180772,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.024 0.012 199.6 +74: Time: 0.014 0.007 199.4 74: (ns/day) (hour/ns) -74: Performance: 122.023 0.197 +74: Performance: 206.641 0.116 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -180776,18 +180790,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 17 % of the run time was spent in pair search, +74: NOTE: 16 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 186.3 +74: Time: 0.002 0.001 187.8 74: (ns/day) (hour/ns) -74: Performance: 1156.919 0.021 +74: Performance: 1500.023 0.016 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (27 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (20 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: @@ -180855,9 +180869,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.025 0.013 199.6 +74: Time: 0.014 0.007 199.4 74: (ns/day) (hour/ns) -74: Performance: 116.170 0.207 +74: Performance: 207.107 0.116 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -180877,14 +180891,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 186.5 +74: Time: 0.002 0.001 187.7 74: (ns/day) (hour/ns) -74: Performance: 1175.237 0.020 +74: Performance: 1558.460 0.015 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (28 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (20 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]: @@ -180952,9 +180966,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.025 0.012 199.6 +74: Time: 0.017 0.008 199.5 74: (ns/day) (hour/ns) -74: Performance: 118.202 0.203 +74: Performance: 175.535 0.137 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -180974,14 +180988,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 186.3 +74: Time: 0.002 0.001 187.6 74: (ns/day) (hour/ns) -74: Performance: 1210.571 0.020 +74: Performance: 1569.978 0.015 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (28 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (21 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]: @@ -181049,9 +181063,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.021 0.011 199.5 +74: Time: 0.015 0.007 199.5 74: (ns/day) (hour/ns) -74: Performance: 136.556 0.176 +74: Performance: 200.508 0.120 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -181067,18 +181081,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 18 % of the run time was spent in pair search, +74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 185.8 +74: Time: 0.002 0.001 188.0 74: (ns/day) (hour/ns) -74: Performance: 1207.960 0.020 +74: Performance: 1496.743 0.016 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (26 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (21 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]: @@ -181146,9 +181160,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.024 0.012 199.5 +74: Time: 0.013 0.006 199.4 74: (ns/day) (hour/ns) -74: Performance: 124.058 0.193 +74: Performance: 226.617 0.106 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -181164,18 +181178,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 18 % of the run time was spent in pair search, +74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 186.4 +74: Time: 0.002 0.001 188.0 74: (ns/day) (hour/ns) -74: Performance: 1159.969 0.021 +74: Performance: 1480.912 0.016 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (29 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (20 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: @@ -181243,9 +181257,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.022 0.011 199.6 +74: Time: 0.012 0.006 199.3 74: (ns/day) (hour/ns) -74: Performance: 135.047 0.178 +74: Performance: 251.946 0.095 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -181261,18 +181275,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 18 % of the run time was spent in pair search, +74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 187.8 +74: Time: 0.002 0.001 182.9 74: (ns/day) (hour/ns) -74: Performance: 1557.672 0.015 +74: Performance: 1537.842 0.016 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (25 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (19 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: @@ -181340,9 +181354,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.022 0.011 199.6 +74: Time: 0.013 0.007 199.4 74: (ns/day) (hour/ns) -74: Performance: 131.488 0.183 +74: Performance: 219.176 0.110 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -181358,18 +181372,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 18 % of the run time was spent in pair search, +74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 188.7 +74: Time: 0.002 0.001 188.0 74: (ns/day) (hour/ns) -74: Performance: 1545.558 0.016 +74: Performance: 1490.586 0.016 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (24 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (20 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]: @@ -181432,9 +181446,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.017 0.009 199.0 +74: Time: 0.012 0.006 198.5 74: (ns/day) (hour/ns) -74: Performance: 167.992 0.143 +74: Performance: 248.762 0.096 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 @@ -181451,18 +181465,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 16 % of the run time was spent in pair search, +74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 188.2 +74: Time: 0.002 0.001 187.9 74: (ns/day) (hour/ns) -74: Performance: 1463.672 0.016 +74: Performance: 1530.963 0.016 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (32 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (29 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_input.mdp]: @@ -181525,9 +181539,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.023 0.012 199.2 +74: Time: 0.012 0.006 198.4 74: (ns/day) (hour/ns) -74: Performance: 125.832 0.191 +74: Performance: 251.074 0.096 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 @@ -181548,14 +181562,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 188.0 +74: Time: 0.002 0.001 187.9 74: (ns/day) (hour/ns) -74: Performance: 1521.886 0.016 +74: Performance: 1530.582 0.016 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (35 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (29 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_input.mdp]: @@ -181618,9 +181632,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.018 0.009 199.0 +74: Time: 0.010 0.005 198.2 74: (ns/day) (hour/ns) -74: Performance: 162.536 0.148 +74: Performance: 300.107 0.080 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 @@ -181637,18 +181651,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 18 % of the run time was spent in pair search, +74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 188.4 +74: Time: 0.002 0.001 188.1 74: (ns/day) (hour/ns) -74: Performance: 1459.856 0.016 +74: Performance: 1524.145 0.016 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (33 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (28 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]: @@ -181711,9 +181725,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.021 0.010 199.1 +74: Time: 0.012 0.006 198.5 74: (ns/day) (hour/ns) -74: Performance: 140.878 0.170 +74: Performance: 248.883 0.096 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 @@ -181736,12 +181750,12 @@ 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.001 188.0 74: (ns/day) (hour/ns) -74: Performance: 1537.074 0.016 +74: Performance: 1533.630 0.016 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (34 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (29 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]: @@ -181804,9 +181818,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.020 0.010 199.1 +74: Time: 0.011 0.006 198.4 74: (ns/day) (hour/ns) -74: Performance: 149.660 0.160 +74: Performance: 261.153 0.092 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 @@ -181827,14 +181841,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 188.2 +74: Time: 0.002 0.001 188.0 74: (ns/day) (hour/ns) -74: Performance: 1469.257 0.016 +74: Performance: 1535.925 0.016 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (33 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (29 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_input.mdp]: @@ -181897,9 +181911,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.017 0.009 198.9 +74: Time: 0.011 0.006 198.4 74: (ns/day) (hour/ns) -74: Performance: 172.156 0.139 +74: Performance: 263.769 0.091 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 @@ -181920,14 +181934,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 187.3 +74: Time: 0.002 0.001 188.0 74: (ns/day) (hour/ns) -74: Performance: 1492.754 0.016 +74: Performance: 1533.630 0.016 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (32 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (29 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_input.mdp]: @@ -181990,9 +182004,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.019 0.009 199.0 +74: Time: 0.013 0.007 198.6 74: (ns/day) (hour/ns) -74: Performance: 155.594 0.154 +74: Performance: 224.144 0.107 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 @@ -182013,14 +182027,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 188.0 +74: Time: 0.002 0.001 187.9 74: (ns/day) (hour/ns) -74: Performance: 1524.145 0.016 +74: Performance: 1523.015 0.016 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (33 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (30 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_input.mdp]: @@ -182083,9 +182097,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.020 0.010 199.1 +74: Time: 0.012 0.006 198.4 74: (ns/day) (hour/ns) -74: Performance: 143.714 0.167 +74: Performance: 251.710 0.095 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 @@ -182106,14 +182120,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 188.1 +74: Time: 0.002 0.001 188.0 74: (ns/day) (hour/ns) -74: Performance: 1477.715 0.016 +74: Performance: 1534.777 0.016 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (34 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (29 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_input.mdp]: @@ -182176,9 +182190,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.021 0.011 199.1 +74: Time: 0.011 0.005 198.3 74: (ns/day) (hour/ns) -74: Performance: 139.405 0.172 +74: Performance: 276.520 0.087 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 @@ -182195,18 +182209,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 16 % of the run time was spent in pair search, +74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 187.7 +74: Time: 0.002 0.001 188.1 74: (ns/day) (hour/ns) -74: Performance: 1501.485 0.016 +74: Performance: 1538.610 0.016 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (34 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (28 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_input.mdp]: @@ -182269,9 +182283,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.020 0.010 199.1 +74: Time: 0.011 0.006 198.4 74: (ns/day) (hour/ns) -74: Performance: 146.919 0.163 +74: Performance: 262.779 0.091 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 @@ -182294,12 +182308,12 @@ 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.001 188.0 74: (ns/day) (hour/ns) -74: Performance: 1533.249 0.016 +74: Performance: 1487.348 0.016 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (33 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (29 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_input.mdp]: @@ -182362,9 +182376,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.017 0.009 198.9 +74: Time: 0.012 0.006 198.5 74: (ns/day) (hour/ns) -74: Performance: 171.208 0.140 +74: Performance: 248.051 0.097 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 @@ -182381,19 +182395,19 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 16 % of the run time was spent in pair search, +74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 188.0 +74: Time: 0.002 0.001 187.8 74: (ns/day) (hour/ns) -74: Performance: 1498.563 0.016 +74: Performance: 1518.884 0.016 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (32 ms) -74: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (942 ms total) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (29 ms) +74: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (762 ms total) 74: 74: [----------] 2 tests from Angles1/SimpleMdrunTest 74: [ RUN ] Angles1/SimpleMdrunTest.WithinTolerances/0 @@ -182453,12 +182467,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.015 0.008 199.2 +74: Time: 0.009 0.005 198.7 74: (ns/day) (hour/ns) -74: Performance: 577.195 0.042 +74: Performance: 927.847 0.026 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_0.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 5 time 0.020 Reading energy frame 6 time 0.024 Reading energy frame 7 time 0.028 Reading energy frame 8 time 0.032 Reading energy frame 9 time 0.036 Reading energy frame 10 time 0.040 Reading energy frame 11 time 0.044 Reading energy frame 12 time 0.048 Reading energy frame 13 time 0.050 Last energy frame read 13 time 0.050 -74: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/0 (13 ms) +74: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/0 (9 ms) 74: [ RUN ] Angles1/SimpleMdrunTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_1_input.mdp]: @@ -182516,18 +182530,18 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.017 0.008 199.5 +74: Time: 0.008 0.004 199.2 74: (ns/day) (hour/ns) -74: Performance: 525.498 0.046 +74: Performance: 1064.190 0.023 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 5 time 0.020 Reading energy frame 6 time 0.024 Reading energy frame 7 time 0.028 Reading energy frame 8 time 0.032 Reading energy frame 9 time 0.036 Reading energy frame 10 time 0.040 Reading energy frame 11 time 0.044 Reading energy frame 12 time 0.048 Reading energy frame 13 time 0.050 Last energy frame read 13 time 0.050 -74: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/1 (13 ms) -74: [----------] 2 tests from Angles1/SimpleMdrunTest (26 ms total) +74: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/1 (8 ms) +74: [----------] 2 tests from Angles1/SimpleMdrunTest (17 ms total) 74: 74: [----------] Global test environment tear-down -74: [==========] 53 tests from 5 test suites ran. (4022 ms total) +74: [==========] 53 tests from 5 test suites ran. (3614 ms total) 74: [ PASSED ] 53 tests. -74/92 Test #74: MdrunNonIntegratorTests ................... Passed 4.04 sec +74/92 Test #74: MdrunNonIntegratorTests ................... Passed 3.63 sec test 75 Start 75: MdrunTpiTests @@ -182565,7 +182579,7 @@ 75: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 75: 75: This run will generate roughly 0 Mb of data -75: [ OK ] Simple/TpiTest.ReproducesOutput/0 (318 ms) +75: [ OK ] Simple/TpiTest.ReproducesOutput/0 (293 ms) 75: [ RUN ] Simple/TpiTest.ReproducesOutput/1 75: Generating 1-4 interactions: fudge = 0.5 75: Number of degrees of freedom in T-Coupling group System is 1308.00 @@ -182594,7 +182608,7 @@ 75: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 75: 75: This run will generate roughly 0 Mb of data -75: [ OK ] Simple/TpiTest.ReproducesOutput/1 (299 ms) +75: [ OK ] Simple/TpiTest.ReproducesOutput/1 (277 ms) 75: [ RUN ] Simple/TpiTest.ReproducesOutput/2 75: Generating 1-4 interactions: fudge = 0.5 75: Number of degrees of freedom in T-Coupling group System is 1308.00 @@ -182623,13 +182637,13 @@ 75: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 75: 75: This run will generate roughly 0 Mb of data -75: [ OK ] Simple/TpiTest.ReproducesOutput/2 (302 ms) -75: [----------] 3 tests from Simple/TpiTest (919 ms total) +75: [ OK ] Simple/TpiTest.ReproducesOutput/2 (277 ms) +75: [----------] 3 tests from Simple/TpiTest (848 ms total) 75: 75: [----------] Global test environment tear-down -75: [==========] 3 tests from 1 test suite ran. (940 ms total) +75: [==========] 3 tests from 1 test suite ran. (867 ms total) 75: [ PASSED ] 3 tests. -75/92 Test #75: MdrunTpiTests ............................. Passed 0.96 sec +75/92 Test #75: MdrunTpiTests ............................. Passed 0.88 sec test 76 Start 76: MdrunMpiTests @@ -182677,16 +182691,16 @@ 76: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: -76: NOTE: 22 % of the run time was spent in domain decomposition, -76: 12 % of the run time was spent in pair search, +76: NOTE: 25 % of the run time was spent in domain decomposition, +76: 13 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.000 378.7 +76: Time: 0.002 0.000 380.1 76: (ns/day) (hour/ns) -76: Performance: 213.295 0.113 +76: Performance: 203.646 0.118 76: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2080128506 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2139086687 76: 76: Generated 10 of the 10 non-bonded parameter combinations 76: @@ -182736,16 +182750,16 @@ 76: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: -76: NOTE: 24 % of the run time was spent in domain decomposition, -76: 15 % of the run time was spent in pair search, +76: NOTE: 27 % of the run time was spent in domain decomposition, +76: 14 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.000 377.4 +76: Time: 0.002 0.000 380.2 76: (ns/day) (hour/ns) -76: Performance: 233.799 0.103 +76: Performance: 209.594 0.115 76: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -297932293 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -536972580 76: 76: Generated 10 of the 10 non-bonded parameter combinations 76: @@ -182795,16 +182809,16 @@ 76: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: -76: NOTE: 26 % of the run time was spent in domain decomposition, -76: 18 % of the run time was spent in pair search, +76: NOTE: 31 % of the run time was spent in domain decomposition, +76: 12 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.000 380.8 +76: Time: 0.002 0.000 377.8 76: (ns/day) (hour/ns) -76: Performance: 308.153 0.078 +76: Performance: 205.203 0.117 76: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -16777347 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2143027159 76: 76: Generated 10 of the 10 non-bonded parameter combinations 76: @@ -182854,19 +182868,16 @@ 76: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: -76: NOTE: 13 % of the run time was spent in domain decomposition, -76: 10 % of the run time was spent in pair search, +76: NOTE: 23 % of the run time was spent in domain decomposition, +76: 14 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: -76: NOTE: 35 % of the run time was spent communicating energies, -76: you might want to increase some nst* mdp options -76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.001 386.8 +76: Time: 0.002 0.001 383.5 76: (ns/day) (hour/ns) -76: Performance: 127.512 0.188 +76: Performance: 172.730 0.139 76: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -5317774 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -81003844 76: 76: Generated 2211 of the 2211 non-bonded parameter combinations 76: @@ -182885,8 +182896,8 @@ 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data -76: [ OK ] MimicTest.BondCuts (16 ms) -76: [----------] 4 tests from MimicTest (33 ms total) +76: [ OK ] MimicTest.BondCuts (14 ms) +76: [----------] 4 tests from MimicTest (32 ms total) 76: 76: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest 76: Generating 1-4 interactions: fudge = 0.5 @@ -182929,7 +182940,7 @@ 76: 76: 76: There was 1 NOTE -76: Setting the LD random seed to 1602188665 +76: Setting the LD random seed to -1359102353 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -182940,7 +182951,7 @@ 76: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc2_and_vacuum.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data -76: Setting the LD random seed to -269516938 +76: Setting the LD random seed to 1863778271 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -182959,7 +182970,7 @@ 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data -76: Setting the LD random seed to 2125987823 +76: Setting the LD random seed to -402952205 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -182976,7 +182987,7 @@ 76: Estimate for the relative computational load of the PME mesh part: 1.00 76: 76: This run will generate roughly 0 Mb of data -76: Setting the LD random seed to -1610875458 +76: Setting the LD random seed to -1168179221 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -183021,20 +183032,25 @@ 76: 76: Dynamic load balancing report: 76: DLB was turned on during the run due to measured imbalance. -76: Average load imbalance: 6.9%. -76: The balanceable part of the MD step is 44%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 3.0%. +76: Average load imbalance: 12.4%. +76: The balanceable part of the MD step is 47%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 5.9%. 76: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 76: +76: NOTE: 5.9 % of the available CPU time was lost due to load imbalance +76: in the domain decomposition. +76: You can consider manually changing the decomposition (option -dd); +76: e.g. by using fewer domains along the box dimension in which there is +76: considerable inhomogeneity in the simulated system. 76: -76: NOTE: 40 % of the run time was spent communicating energies, +76: NOTE: 37 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.022 0.005 395.9 +76: Time: 0.019 0.005 395.1 76: (ns/day) (hour/ns) -76: Performance: 331.879 0.072 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (8 ms) +76: Performance: 383.112 0.063 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (7 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: @@ -183066,14 +183082,14 @@ 76: 76: Writing final coordinates. 76: -76: NOTE: 43 % of the run time was spent communicating energies, +76: NOTE: 36 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.027 0.007 395.9 +76: Time: 0.014 0.003 392.7 76: (ns/day) (hour/ns) -76: Performance: 269.481 0.089 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (9 ms) +76: Performance: 526.053 0.046 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (6 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: @@ -183107,19 +183123,19 @@ 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 3.0%. -76: The balanceable part of the MD step is 8%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.2%. +76: Average load imbalance: 1.4%. +76: The balanceable part of the MD step is 9%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.1%. 76: 76: -76: NOTE: 29 % of the run time was spent communicating energies, +76: NOTE: 15 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.051 0.013 398.1 +76: Time: 0.041 0.010 398.7 76: (ns/day) (hour/ns) -76: Performance: 142.097 0.169 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (134 ms) +76: Performance: 176.465 0.136 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (131 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) @@ -183138,10 +183154,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.044 0.011 397.9 +76: Time: 0.038 0.010 397.6 76: (ns/day) (hour/ns) -76: Performance: 164.864 0.146 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (77 ms) +76: Performance: 190.446 0.126 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (76 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: @@ -183166,14 +183182,14 @@ 76: 76: Writing final coordinates. 76: -76: NOTE: 29 % of the run time was spent communicating energies, +76: NOTE: 13 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.050 0.013 397.5 +76: Time: 0.037 0.009 397.9 76: (ns/day) (hour/ns) -76: Performance: 143.866 0.167 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (27 ms) +76: Performance: 193.237 0.124 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (23 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) @@ -183193,20 +183209,20 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.060 0.015 398.6 +76: Time: 0.037 0.009 397.7 76: (ns/day) (hour/ns) -76: Performance: 119.806 0.200 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (27 ms) +76: Performance: 192.606 0.125 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (21 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: 76: Cannot use two separate PME ranks when there are less than four ranks total 76: 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) -76: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (285 ms total) +76: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (267 ms total) 76: 76: [----------] Global test environment tear-down -76: [==========] 16 tests from 2 test suites ran. (369 ms total) +76: [==========] 16 tests from 2 test suites ran. (349 ms total) 76: [ PASSED ] 10 tests. 76: [ SKIPPED ] 6 tests, listed below: 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 @@ -183215,7 +183231,7 @@ 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 -76/92 Test #76: MdrunMpiTests ............................. Passed 0.38 sec +76/92 Test #76: MdrunMpiTests ............................. Passed 0.36 sec test 77 Start 77: MdrunMultiSimTests @@ -183232,7 +183248,7 @@ 77: [----------] 2 tests from InNvt/MultiSimTerminationTest (0 ms total) 77: 77: [----------] Global test environment tear-down -77: [==========] 2 tests from 1 test suite ran. (22 ms total) +77: [==========] 2 tests from 1 test suite ran. (19 ms total) 77: [ PASSED ] 2 tests. 77: 77: YOU HAVE 4 DISABLED TESTS @@ -183317,7 +183333,7 @@ 80: 80: 80: There were 3 NOTEs -80: Setting the LD random seed to 2078534075 +80: Setting the LD random seed to -1082659257 80: 80: Generated 8 of the 10 non-bonded parameter combinations 80: @@ -183342,7 +183358,7 @@ 80: Estimate for the relative computational load of the PME mesh part: 1.00 80: 80: This run will generate roughly 0 Mb of data -80: Setting the LD random seed to -269549601 +80: Setting the LD random seed to -1057642 80: 80: Generated 8 of the 10 non-bonded parameter combinations 80: @@ -183387,11 +183403,11 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.028 0.014 199.0 +80: Time: 0.024 0.012 199.4 80: (ns/day) (hour/ns) -80: Performance: 128.057 0.187 +80: Performance: 148.384 0.162 80: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_cpu.edr as double precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (140 ms) +80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (136 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto 80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) @@ -183410,11 +183426,11 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.024 0.012 199.3 +80: Time: 0.022 0.011 199.3 80: (ns/day) (hour/ns) -80: Performance: 152.526 0.157 +80: Performance: 166.706 0.144 80: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_auto.edr as double precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (17 ms) +80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (15 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: @@ -183458,11 +183474,11 @@ 80: 0 steps, 0.0 ps. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.004 0.002 194.6 +80: Time: 0.003 0.002 195.1 80: (ns/day) (hour/ns) -80: Performance: 42.750 0.561 +80: Performance: 49.304 0.487 80: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_0__pme_cpu.edr as double precision energy file -80: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (424 ms) +80: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (422 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: @@ -183567,11 +183583,11 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.023 0.012 199.2 +80: Time: 0.022 0.011 199.3 80: (ns/day) (hour/ns) -80: Performance: 155.189 0.155 +80: Performance: 162.132 0.148 80: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__tunepme__npme_0__pme_cpu.edr as double precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (17 ms) +80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (15 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: @@ -183590,10 +183606,10 @@ 80: Non-GPU build of GROMACS. 80: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) -80: [----------] 19 tests from ReproducesEnergies/PmeTest (601 ms total) +80: [----------] 19 tests from ReproducesEnergies/PmeTest (591 ms total) 80: 80: [----------] Global test environment tear-down -80: [==========] 19 tests from 1 test suite ran. (627 ms total) +80: [==========] 19 tests from 1 test suite ran. (615 ms total) 80: [ PASSED ] 4 tests. 80: [ SKIPPED ] 15 tests, listed below: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu @@ -183611,7 +183627,7 @@ 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu -80/92 Test #80: MdrunMpi1RankPmeTests ..................... Passed 0.64 sec +80/92 Test #80: MdrunMpi1RankPmeTests ..................... Passed 0.63 sec test 81 Start 81: MdrunMpi2RankPmeTests @@ -183658,7 +183674,7 @@ 81: 81: 81: There were 3 NOTEs -81: Setting the LD random seed to 2140405391 +81: Setting the LD random seed to -1073881100 81: 81: Generated 8 of the 10 non-bonded parameter combinations 81: @@ -183683,7 +183699,7 @@ 81: Estimate for the relative computational load of the PME mesh part: 1.00 81: 81: This run will generate roughly 0 Mb of data -81: Setting the LD random seed to 2137320415 +81: Setting the LD random seed to -5187601 81: 81: Generated 8 of the 10 non-bonded parameter combinations 81: @@ -183730,20 +183746,20 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 7.4%. -81: The balanceable part of the MD step is 11%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.8%. +81: Average load imbalance: 13.5%. +81: The balanceable part of the MD step is 10%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 1.4%. 81: 81: -81: NOTE: 24 % of the run time was spent communicating energies, +81: NOTE: 17 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) 81: Time: 0.046 0.012 397.3 81: (ns/day) (hour/ns) -81: Performance: 155.986 0.154 +81: Performance: 157.038 0.153 81: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_cpu.edr as double precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (135 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (134 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) @@ -183764,18 +183780,18 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 9.1%. +81: Average load imbalance: 14.4%. 81: The balanceable part of the MD step is 11%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 1.0%. +81: Part of the total run time spent waiting due to load imbalance: 1.6%. 81: 81: -81: NOTE: 20 % of the run time was spent communicating energies, +81: NOTE: 12 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.039 0.010 396.2 +81: Time: 0.040 0.010 397.0 81: (ns/day) (hour/ns) -81: Performance: 183.344 0.131 +81: Performance: 178.925 0.134 81: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_auto.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (17 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu @@ -183824,9 +183840,9 @@ 81: 0 steps, 0.0 ps. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.006 0.001 378.5 +81: Time: 0.005 0.001 379.5 81: (ns/day) (hour/ns) -81: Performance: 58.154 0.413 +81: Performance: 67.844 0.354 81: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_0__pme_cpu.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (402 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu @@ -183867,11 +183883,11 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.047 0.012 397.9 +81: Time: 0.041 0.010 397.8 81: (ns/day) (hour/ns) -81: Performance: 154.594 0.155 +81: Performance: 177.919 0.135 81: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_1__pme_cpu.edr as double precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu (79 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu (77 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) @@ -183890,11 +183906,11 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.047 0.012 398.2 +81: Time: 0.044 0.011 397.5 81: (ns/day) (hour/ns) -81: Performance: 152.560 0.157 +81: Performance: 163.042 0.147 81: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_1__pme_auto.edr as double precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto (17 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto (16 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -183938,11 +183954,11 @@ 81: 0 steps, 0.0 ps. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.002 388.2 +81: Time: 0.007 0.002 387.2 81: (ns/day) (hour/ns) -81: Performance: 44.118 0.544 +81: Performance: 48.535 0.494 81: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_1__pme_cpu.edr as double precision energy file -81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu (337 ms) +81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu (318 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -183981,20 +183997,20 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 8.5%. +81: Average load imbalance: 9.6%. 81: The balanceable part of the MD step is 11%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.9%. +81: Part of the total run time spent waiting due to load imbalance: 1.1%. 81: 81: -81: NOTE: 23 % of the run time was spent communicating energies, +81: NOTE: 18 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.044 0.011 397.1 +81: Time: 0.037 0.009 396.7 81: (ns/day) (hour/ns) -81: Performance: 162.723 0.147 +81: Performance: 194.735 0.123 81: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__tunepme__npme_0__pme_cpu.edr as double precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (18 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (16 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -184015,10 +184031,10 @@ 81: Non-GPU build of GROMACS. 81: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) -81: [----------] 19 tests from ReproducesEnergies/PmeTest (1008 ms total) +81: [----------] 19 tests from ReproducesEnergies/PmeTest (985 ms total) 81: 81: [----------] Global test environment tear-down -81: [==========] 19 tests from 1 test suite ran. (1037 ms total) +81: [==========] 19 tests from 1 test suite ran. (1009 ms total) 81: [ PASSED ] 7 tests. 81: [ SKIPPED ] 12 tests, listed below: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu @@ -184033,7 +184049,7 @@ 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu -81/92 Test #81: MdrunMpi2RankPmeTests ..................... Passed 1.05 sec +81/92 Test #81: MdrunMpi2RankPmeTests ..................... Passed 1.02 sec test 82 Start 82: MdrunCoordinationBasicTests1Rank @@ -184091,9 +184107,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.009 0.010 99.5 +82: Time: 0.005 0.005 99.2 82: (ns/day) (hour/ns) -82: Performance: 154.416 0.155 +82: Performance: 284.712 0.084 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -184141,9 +184157,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.005 0.005 99.5 +82: Time: 0.003 0.003 98.7 82: (ns/day) (hour/ns) -82: Performance: 271.416 0.088 +82: Performance: 493.203 0.049 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -184206,9 +184222,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.004 0.004 99.1 +82: Time: 0.003 0.003 98.5 82: (ns/day) (hour/ns) -82: Performance: 330.948 0.073 +82: Performance: 553.413 0.043 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -184267,9 +184283,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.008 0.008 99.7 +82: Time: 0.003 0.004 98.9 82: (ns/day) (hour/ns) -82: Performance: 184.914 0.130 +82: Performance: 417.582 0.057 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 82: @@ -184328,9 +184344,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.008 0.008 99.7 +82: Time: 0.003 0.003 98.2 82: (ns/day) (hour/ns) -82: Performance: 188.894 0.127 +82: Performance: 469.844 0.051 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 82: @@ -184389,18 +184405,18 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.007 0.007 99.4 +82: Time: 0.004 0.004 98.9 82: (ns/day) (hour/ns) -82: Performance: 220.037 0.109 +82: Performance: 391.198 0.061 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -82: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (68 ms) -82: [----------] 1 test from BasicPropagators/PeriodicActionsTest (68 ms total) +82: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (49 ms) +82: [----------] 1 test from BasicPropagators/PeriodicActionsTest (49 ms total) 82: 82: [----------] Global test environment tear-down -82: [==========] 1 test from 1 test suite ran. (88 ms total) +82: [==========] 1 test from 1 test suite ran. (70 ms total) 82: [ PASSED ] 1 test. -82/92 Test #82: MdrunCoordinationBasicTests1Rank .......... Passed 0.10 sec +82/92 Test #82: MdrunCoordinationBasicTests1Rank .......... Passed 0.08 sec test 83 Start 83: MdrunCoordinationBasicTests2Ranks @@ -184463,18 +184479,18 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 1.7%. -83: The balanceable part of the MD step is 51%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.9%. +83: Average load imbalance: 2.8%. +83: The balanceable part of the MD step is 54%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 1.5%. 83: 83: -83: NOTE: 45 % of the run time was spent communicating energies, +83: NOTE: 44 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.017 0.009 198.5 +83: Time: 0.012 0.006 197.9 83: (ns/day) (hour/ns) -83: Performance: 172.064 0.139 +83: Performance: 242.424 0.099 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -184527,18 +184543,18 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 3.0%. -83: The balanceable part of the MD step is 52%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 1.5%. +83: Average load imbalance: 1.4%. +83: The balanceable part of the MD step is 47%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.7%. 83: 83: -83: NOTE: 43 % of the run time was spent communicating energies, +83: NOTE: 40 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.009 0.004 197.3 +83: Time: 0.007 0.003 196.6 83: (ns/day) (hour/ns) -83: Performance: 326.597 0.073 +83: Performance: 432.277 0.056 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -184606,18 +184622,18 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 1.9%. -83: The balanceable part of the MD step is 44%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.8%. +83: Average load imbalance: 4.0%. +83: The balanceable part of the MD step is 42%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 1.7%. 83: 83: -83: NOTE: 45 % of the run time was spent communicating energies, +83: NOTE: 39 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.010 0.005 197.6 +83: Time: 0.006 0.003 197.0 83: (ns/day) (hour/ns) -83: Performance: 285.226 0.084 +83: Performance: 470.220 0.051 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -184681,18 +184697,18 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 2.5%. -83: The balanceable part of the MD step is 46%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 1.2%. +83: Average load imbalance: 2.6%. +83: The balanceable part of the MD step is 43%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 1.1%. 83: 83: -83: NOTE: 48 % of the run time was spent communicating energies, +83: NOTE: 44 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.030 0.015 199.2 +83: Time: 0.009 0.004 196.8 83: (ns/day) (hour/ns) -83: Performance: 98.441 0.244 +83: Performance: 328.723 0.073 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 83: @@ -184756,18 +184772,18 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 2.4%. -83: The balanceable part of the MD step is 40%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 1.0%. +83: Average load imbalance: 0.8%. +83: The balanceable part of the MD step is 42%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.4%. 83: 83: -83: NOTE: 46 % of the run time was spent communicating energies, +83: NOTE: 43 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.012 0.006 197.9 +83: Time: 0.008 0.004 196.2 83: (ns/day) (hour/ns) -83: Performance: 244.279 0.098 +83: Performance: 360.395 0.067 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 83: @@ -184830,28 +184846,29 @@ 83: 83: 83: Dynamic load balancing report: -83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 1.5%. -83: The balanceable part of the MD step is 43%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.7%. +83: DLB was turned on during the run due to measured imbalance. +83: Average load imbalance: 5.3%. +83: The balanceable part of the MD step is 51%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 2.7%. +83: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 83: 83: -83: NOTE: 46 % of the run time was spent communicating energies, +83: NOTE: 42 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.012 0.006 198.0 +83: Time: 0.009 0.004 196.4 83: (ns/day) (hour/ns) -83: Performance: 240.855 0.100 +83: Performance: 336.994 0.071 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -83: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (76 ms) -83: [----------] 1 test from BasicPropagators/PeriodicActionsTest (76 ms total) +83: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (57 ms) +83: [----------] 1 test from BasicPropagators/PeriodicActionsTest (57 ms total) 83: 83: [----------] Global test environment tear-down -83: [==========] 1 test from 1 test suite ran. (107 ms total) +83: [==========] 1 test from 1 test suite ran. (76 ms total) 83: [ PASSED ] 1 test. -83/92 Test #83: MdrunCoordinationBasicTests2Ranks ......... Passed 0.12 sec +83/92 Test #83: MdrunCoordinationBasicTests2Ranks ......... Passed 0.09 sec test 84 Start 84: MdrunCoordinationCouplingTests1Rank @@ -184909,9 +184926,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.6 +84: Time: 0.006 0.006 99.3 84: (ns/day) (hour/ns) -84: Performance: 194.096 0.124 +84: Performance: 263.386 0.091 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -184959,9 +184976,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.4 +84: Time: 0.003 0.003 98.7 84: (ns/day) (hour/ns) -84: Performance: 380.660 0.063 +84: Performance: 496.022 0.048 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -185019,9 +185036,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.003 0.003 99.0 84: (ns/day) (hour/ns) -84: Performance: 222.830 0.108 +84: Performance: 563.796 0.043 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -185080,9 +185097,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.5 +84: Time: 0.003 0.003 99.1 84: (ns/day) (hour/ns) -84: Performance: 271.799 0.088 +84: Performance: 428.712 0.056 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 84: @@ -185141,9 +185158,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.5 +84: Time: 0.003 0.003 98.8 84: (ns/day) (hour/ns) -84: Performance: 278.369 0.086 +84: Performance: 430.119 0.056 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 84: @@ -185202,12 +185219,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.6 +84: Time: 0.004 0.004 98.9 84: (ns/day) (hour/ns) -84: Performance: 254.223 0.094 +84: Performance: 409.206 0.059 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (57 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (48 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -185264,9 +185281,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.6 +84: Time: 0.003 0.004 98.7 84: (ns/day) (hour/ns) -84: Performance: 226.226 0.106 +84: Performance: 417.526 0.057 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -185322,9 +185339,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.4 +84: Time: 0.003 0.003 98.7 84: (ns/day) (hour/ns) -84: Performance: 330.486 0.073 +84: Performance: 465.865 0.052 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -185382,9 +185399,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.4 +84: Time: 0.003 0.003 98.6 84: (ns/day) (hour/ns) -84: Performance: 338.271 0.071 +84: Performance: 500.536 0.048 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -185443,9 +185460,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.5 +84: Time: 0.003 0.003 98.4 84: (ns/day) (hour/ns) -84: Performance: 247.841 0.097 +84: Performance: 437.604 0.055 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 84: @@ -185504,9 +185521,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.6 +84: Time: 0.004 0.004 98.9 84: (ns/day) (hour/ns) -84: Performance: 234.056 0.103 +84: Performance: 380.660 0.063 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 84: @@ -185565,12 +185582,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.5 +84: Time: 0.003 0.003 98.3 84: (ns/day) (hour/ns) -84: Performance: 251.412 0.095 +84: Performance: 428.235 0.056 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (55 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (46 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -185619,9 +185636,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.5 +84: Time: 0.004 0.004 98.9 84: (ns/day) (hour/ns) -84: Performance: 252.473 0.095 +84: Performance: 354.832 0.068 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -185669,9 +185686,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.3 +84: Time: 0.003 0.003 98.4 84: (ns/day) (hour/ns) -84: Performance: 362.217 0.066 +84: Performance: 538.796 0.045 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -185721,9 +185738,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.7 +84: Time: 0.003 0.003 98.1 84: (ns/day) (hour/ns) -84: Performance: 174.156 0.138 +84: Performance: 485.124 0.049 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -185774,9 +185791,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.013 0.013 99.8 +84: Time: 0.004 0.004 98.5 84: (ns/day) (hour/ns) -84: Performance: 113.448 0.212 +84: Performance: 403.127 0.060 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 84: @@ -185827,9 +185844,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.5 +84: Time: 0.003 0.003 98.2 84: (ns/day) (hour/ns) -84: Performance: 243.704 0.098 +84: Performance: 425.749 0.056 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 84: @@ -185880,12 +185897,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.6 +84: Time: 0.003 0.003 98.7 84: (ns/day) (hour/ns) -84: Performance: 227.169 0.106 +84: Performance: 434.365 0.055 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (66 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (46 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -185934,9 +185951,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.5 +84: Time: 0.006 0.006 99.2 84: (ns/day) (hour/ns) -84: Performance: 260.303 0.092 +84: Performance: 246.819 0.097 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -185984,9 +186001,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.3 +84: Time: 0.003 0.003 98.6 84: (ns/day) (hour/ns) -84: Performance: 379.815 0.063 +84: Performance: 482.654 0.050 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -186036,9 +186053,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.3 +84: Time: 0.003 0.003 97.6 84: (ns/day) (hour/ns) -84: Performance: 395.391 0.061 +84: Performance: 563.538 0.043 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -186089,9 +186106,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.5 +84: Time: 0.003 0.003 98.9 84: (ns/day) (hour/ns) -84: Performance: 268.892 0.089 +84: Performance: 448.043 0.054 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 84: @@ -186142,9 +186159,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.5 +84: Time: 0.003 0.003 98.3 84: (ns/day) (hour/ns) -84: Performance: 251.895 0.095 +84: Performance: 439.321 0.055 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 84: @@ -186195,12 +186212,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.4 +84: Time: 0.004 0.004 98.4 84: (ns/day) (hour/ns) -84: Performance: 182.056 0.132 +84: Performance: 411.529 0.058 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (55 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (47 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -186245,9 +186262,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.7 +84: Time: 0.006 0.006 99.4 84: (ns/day) (hour/ns) -84: Performance: 186.014 0.129 +84: Performance: 227.337 0.106 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -186291,9 +186308,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.4 +84: Time: 0.003 0.003 98.6 84: (ns/day) (hour/ns) -84: Performance: 333.095 0.072 +84: Performance: 495.464 0.048 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -186347,9 +186364,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.005 99.1 +84: Time: 0.004 0.004 99.1 84: (ns/day) (hour/ns) -84: Performance: 324.926 0.074 +84: Performance: 336.295 0.071 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -186404,9 +186421,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.5 +84: Time: 0.004 0.004 99.3 84: (ns/day) (hour/ns) -84: Performance: 256.681 0.094 +84: Performance: 374.413 0.064 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 84: @@ -186461,9 +186478,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.6 +84: Time: 0.004 0.004 98.5 84: (ns/day) (hour/ns) -84: Performance: 243.386 0.099 +84: Performance: 382.883 0.063 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 84: @@ -186518,12 +186535,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.7 +84: Time: 0.004 0.004 99.1 84: (ns/day) (hour/ns) -84: Performance: 184.521 0.130 +84: Performance: 332.269 0.072 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (59 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (53 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -186576,9 +186593,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.013 0.013 99.8 +84: Time: 0.004 0.004 98.9 84: (ns/day) (hour/ns) -84: Performance: 112.875 0.213 +84: Performance: 365.289 0.066 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -186630,9 +186647,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.4 +84: Time: 0.003 0.003 98.5 84: (ns/day) (hour/ns) -84: Performance: 332.305 0.072 +84: Performance: 528.852 0.045 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -186686,9 +186703,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.3 +84: Time: 0.002 0.003 98.3 84: (ns/day) (hour/ns) -84: Performance: 393.146 0.061 +84: Performance: 587.451 0.041 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -186743,9 +186760,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.016 0.016 99.8 +84: Time: 0.004 0.004 99.0 84: (ns/day) (hour/ns) -84: Performance: 90.494 0.265 +84: Performance: 411.639 0.058 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 84: @@ -186800,9 +186817,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.013 0.013 99.8 +84: Time: 0.003 0.003 98.7 84: (ns/day) (hour/ns) -84: Performance: 113.853 0.211 +84: Performance: 465.970 0.052 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 84: @@ -186857,12 +186874,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.5 +84: Time: 0.004 0.004 98.8 84: (ns/day) (hour/ns) -84: Performance: 240.217 0.100 +84: Performance: 387.021 0.062 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (79 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (47 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -186907,9 +186924,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.5 +84: Time: 0.004 0.004 98.8 84: (ns/day) (hour/ns) -84: Performance: 234.985 0.102 +84: Performance: 387.849 0.062 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -186953,9 +186970,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.6 +84: Time: 0.002 0.003 98.3 84: (ns/day) (hour/ns) -84: Performance: 228.221 0.105 +84: Performance: 583.887 0.041 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -187001,9 +187018,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.4 +84: Time: 0.002 0.003 97.6 84: (ns/day) (hour/ns) -84: Performance: 351.011 0.068 +84: Performance: 579.930 0.041 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -187050,9 +187067,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.6 +84: Time: 0.004 0.004 98.6 84: (ns/day) (hour/ns) -84: Performance: 232.142 0.103 +84: Performance: 395.645 0.061 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 84: @@ -187099,9 +187116,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.6 +84: Time: 0.004 0.004 99.3 84: (ns/day) (hour/ns) -84: Performance: 226.152 0.106 +84: Performance: 348.825 0.069 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 84: @@ -187148,12 +187165,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.5 +84: Time: 0.027 0.027 99.8 84: (ns/day) (hour/ns) -84: Performance: 250.767 0.096 +84: Performance: 53.976 0.445 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (59 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (71 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -187198,9 +187215,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.5 +84: Time: 0.004 0.004 98.7 84: (ns/day) (hour/ns) -84: Performance: 243.897 0.098 +84: Performance: 411.337 0.058 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -187244,9 +187261,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.3 +84: Time: 0.003 0.003 98.5 84: (ns/day) (hour/ns) -84: Performance: 371.165 0.065 +84: Performance: 541.591 0.044 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -187292,9 +187309,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.4 +84: Time: 0.002 0.003 98.6 84: (ns/day) (hour/ns) -84: Performance: 346.490 0.069 +84: Performance: 579.711 0.041 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -187341,9 +187358,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.003 0.003 98.7 84: (ns/day) (hour/ns) -84: Performance: 222.059 0.108 +84: Performance: 435.532 0.055 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 84: @@ -187390,9 +187407,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.003 0.003 98.7 84: (ns/day) (hour/ns) -84: Performance: 205.046 0.117 +84: Performance: 445.033 0.054 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 84: @@ -187439,12 +187456,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.003 0.004 98.7 84: (ns/day) (hour/ns) -84: Performance: 197.569 0.121 +84: Performance: 418.746 0.057 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (59 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (46 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -187494,9 +187511,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.004 0.004 99.0 84: (ns/day) (hour/ns) -84: Performance: 203.966 0.118 +84: Performance: 354.607 0.068 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -187545,9 +187562,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.5 +84: Time: 0.003 0.003 98.4 84: (ns/day) (hour/ns) -84: Performance: 283.389 0.085 +84: Performance: 432.110 0.056 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -187606,9 +187623,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.5 +84: Time: 0.003 0.003 98.7 84: (ns/day) (hour/ns) -84: Performance: 284.213 0.084 +84: Performance: 519.837 0.046 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -187668,9 +187685,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.6 +84: Time: 0.004 0.004 98.2 84: (ns/day) (hour/ns) -84: Performance: 244.944 0.098 +84: Performance: 387.434 0.062 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 84: @@ -187730,9 +187747,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.003 0.004 98.8 84: (ns/day) (hour/ns) -84: Performance: 223.786 0.107 +84: Performance: 414.911 0.058 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 84: @@ -187792,12 +187809,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.7 +84: Time: 0.003 0.003 98.4 84: (ns/day) (hour/ns) -84: Performance: 188.098 0.128 +84: Performance: 442.603 0.054 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (61 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (48 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -187855,9 +187872,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.5 +84: Time: 0.004 0.004 98.8 84: (ns/day) (hour/ns) -84: Performance: 236.074 0.102 +84: Performance: 381.863 0.063 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -187914,9 +187931,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.3 +84: Time: 0.003 0.003 99.0 84: (ns/day) (hour/ns) -84: Performance: 362.303 0.066 +84: Performance: 498.793 0.048 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -187975,9 +187992,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.4 +84: Time: 0.003 0.003 98.9 84: (ns/day) (hour/ns) -84: Performance: 332.771 0.072 +84: Performance: 531.452 0.045 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -188037,9 +188054,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.5 +84: Time: 0.004 0.004 98.9 84: (ns/day) (hour/ns) -84: Performance: 256.552 0.094 +84: Performance: 389.714 0.062 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 84: @@ -188099,9 +188116,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.6 +84: Time: 0.004 0.004 98.8 84: (ns/day) (hour/ns) -84: Performance: 235.713 0.102 +84: Performance: 409.260 0.059 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 84: @@ -188161,12 +188178,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.5 +84: Time: 0.004 0.004 98.4 84: (ns/day) (hour/ns) -84: Performance: 255.637 0.094 +84: Performance: 400.819 0.060 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (55 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (47 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -188216,9 +188233,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.004 0.004 99.3 84: (ns/day) (hour/ns) -84: Performance: 222.180 0.108 +84: Performance: 358.904 0.067 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -188267,9 +188284,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.4 +84: Time: 0.003 0.003 98.4 84: (ns/day) (hour/ns) -84: Performance: 330.717 0.073 +84: Performance: 521.907 0.046 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -188320,9 +188337,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.4 +84: Time: 0.003 0.003 98.4 84: (ns/day) (hour/ns) -84: Performance: 339.895 0.071 +84: Performance: 550.250 0.044 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -188374,9 +188391,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.4 +84: Time: 0.003 0.003 98.2 84: (ns/day) (hour/ns) -84: Performance: 182.374 0.132 +84: Performance: 435.778 0.055 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 84: @@ -188428,9 +188445,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.4 +84: Time: 0.004 0.004 98.9 84: (ns/day) (hour/ns) -84: Performance: 203.595 0.118 +84: Performance: 353.387 0.068 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 84: @@ -188482,12 +188499,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.2 +84: Time: 0.004 0.004 98.8 84: (ns/day) (hour/ns) -84: Performance: 252.908 0.095 +84: Performance: 389.492 0.062 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (61 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (48 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -188537,9 +188554,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.2 +84: Time: 0.003 0.003 99.0 84: (ns/day) (hour/ns) -84: Performance: 254.907 0.094 +84: Performance: 425.691 0.056 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -188588,9 +188605,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.0 +84: Time: 0.003 0.003 98.6 84: (ns/day) (hour/ns) -84: Performance: 351.011 0.068 +84: Performance: 452.585 0.053 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -188641,9 +188658,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.1 +84: Time: 0.003 0.003 98.8 84: (ns/day) (hour/ns) -84: Performance: 305.706 0.079 +84: Performance: 421.814 0.057 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -188695,9 +188712,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.1 +84: Time: 0.003 0.003 98.7 84: (ns/day) (hour/ns) -84: Performance: 284.949 0.084 +84: Performance: 438.009 0.055 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 84: @@ -188749,9 +188766,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.3 +84: Time: 0.004 0.004 98.5 84: (ns/day) (hour/ns) -84: Performance: 240.723 0.100 +84: Performance: 387.288 0.062 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 84: @@ -188803,12 +188820,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.3 +84: Time: 0.003 0.003 98.7 84: (ns/day) (hour/ns) -84: Performance: 234.555 0.102 +84: Performance: 433.753 0.055 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (59 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (48 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -188853,9 +188870,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.011 0.011 99.7 +84: Time: 0.003 0.003 98.9 84: (ns/day) (hour/ns) -84: Performance: 133.073 0.180 +84: Performance: 423.612 0.057 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -188899,9 +188916,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.2 +84: Time: 0.003 0.003 98.9 84: (ns/day) (hour/ns) -84: Performance: 329.179 0.073 +84: Performance: 480.059 0.050 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -188955,9 +188972,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.4 +84: Time: 0.003 0.003 98.7 84: (ns/day) (hour/ns) -84: Performance: 275.112 0.087 +84: Performance: 570.425 0.042 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -189012,9 +189029,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.4 +84: Time: 0.003 0.003 99.2 84: (ns/day) (hour/ns) -84: Performance: 260.843 0.092 +84: Performance: 453.251 0.053 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 84: @@ -189069,9 +189086,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.5 +84: Time: 0.004 0.004 99.2 84: (ns/day) (hour/ns) -84: Performance: 206.995 0.116 +84: Performance: 386.196 0.062 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 84: @@ -189126,12 +189143,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.5 +84: Time: 0.003 0.003 98.9 84: (ns/day) (hour/ns) -84: Performance: 231.384 0.104 +84: Performance: 458.105 0.052 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (67 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (46 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -189184,9 +189201,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.4 +84: Time: 0.004 0.004 98.9 84: (ns/day) (hour/ns) -84: Performance: 234.770 0.102 +84: Performance: 403.524 0.059 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -189238,9 +189255,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.2 +84: Time: 0.003 0.003 98.6 84: (ns/day) (hour/ns) -84: Performance: 297.944 0.081 +84: Performance: 550.495 0.044 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -189294,9 +189311,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.2 +84: Time: 0.003 0.003 98.6 84: (ns/day) (hour/ns) -84: Performance: 335.125 0.072 +84: Performance: 562.457 0.043 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -189351,9 +189368,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.5 +84: Time: 0.004 0.004 99.1 84: (ns/day) (hour/ns) -84: Performance: 209.160 0.115 +84: Performance: 385.254 0.062 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 84: @@ -189408,9 +189425,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.4 +84: Time: 0.003 0.003 99.0 84: (ns/day) (hour/ns) -84: Performance: 251.125 0.096 +84: Performance: 428.652 0.056 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 84: @@ -189465,12 +189482,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.2 +84: Time: 0.003 0.003 98.8 84: (ns/day) (hour/ns) -84: Performance: 234.698 0.102 +84: Performance: 458.173 0.052 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (62 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (46 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -189515,9 +189532,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.3 +84: Time: 0.004 0.004 98.9 84: (ns/day) (hour/ns) -84: Performance: 258.035 0.093 +84: Performance: 407.932 0.059 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -189561,9 +189578,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 98.9 +84: Time: 0.003 0.003 99.1 84: (ns/day) (hour/ns) -84: Performance: 339.296 0.071 +84: Performance: 500.211 0.048 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -189609,9 +189626,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.2 +84: Time: 0.003 0.003 98.6 84: (ns/day) (hour/ns) -84: Performance: 334.833 0.072 +84: Performance: 574.843 0.042 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -189658,9 +189675,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.1 +84: Time: 0.003 0.003 98.8 84: (ns/day) (hour/ns) -84: Performance: 252.577 0.095 +84: Performance: 462.333 0.052 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 84: @@ -189707,9 +189724,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.4 +84: Time: 0.004 0.004 99.2 84: (ns/day) (hour/ns) -84: Performance: 245.383 0.098 +84: Performance: 383.431 0.063 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 84: @@ -189756,12 +189773,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.3 +84: Time: 0.004 0.004 98.9 84: (ns/day) (hour/ns) -84: Performance: 260.689 0.092 +84: Performance: 389.566 0.062 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (59 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (46 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -189806,9 +189823,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.3 +84: Time: 0.004 0.004 99.0 84: (ns/day) (hour/ns) -84: Performance: 249.306 0.096 +84: Performance: 378.020 0.063 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -189852,9 +189869,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.2 +84: Time: 0.003 0.003 98.8 84: (ns/day) (hour/ns) -84: Performance: 320.064 0.075 +84: Performance: 460.915 0.052 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -189900,9 +189917,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 98.9 +84: Time: 0.002 0.002 98.5 84: (ns/day) (hour/ns) -84: Performance: 337.770 0.071 +84: Performance: 590.548 0.041 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -189949,9 +189966,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.3 +84: Time: 0.004 0.004 99.3 84: (ns/day) (hour/ns) -84: Performance: 260.160 0.092 +84: Performance: 410.542 0.058 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 84: @@ -189998,9 +190015,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.4 +84: Time: 0.004 0.004 99.1 84: (ns/day) (hour/ns) -84: Performance: 243.810 0.098 +84: Performance: 381.981 0.063 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 84: @@ -190047,12 +190064,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.3 +84: Time: 0.004 0.004 99.1 84: (ns/day) (hour/ns) -84: Performance: 269.705 0.089 +84: Performance: 354.852 0.068 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (59 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (48 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -190101,9 +190118,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.7 +84: Time: 0.004 0.004 99.4 84: (ns/day) (hour/ns) -84: Performance: 170.130 0.141 +84: Performance: 346.822 0.069 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -190151,9 +190168,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.6 +84: Time: 0.004 0.004 99.5 84: (ns/day) (hour/ns) -84: Performance: 231.210 0.104 +84: Performance: 350.532 0.068 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -190211,9 +190228,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.7 +84: Time: 0.004 0.004 99.5 84: (ns/day) (hour/ns) -84: Performance: 234.823 0.102 +84: Performance: 368.854 0.065 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -190272,9 +190289,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.6 +84: Time: 0.004 0.004 99.6 84: (ns/day) (hour/ns) -84: Performance: 169.438 0.142 +84: Performance: 328.565 0.073 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 84: @@ -190333,9 +190350,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.7 +84: Time: 0.005 0.005 99.6 84: (ns/day) (hour/ns) -84: Performance: 209.551 0.115 +84: Performance: 283.011 0.085 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 84: @@ -190394,12 +190411,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.7 +84: Time: 0.004 0.004 99.5 84: (ns/day) (hour/ns) -84: Performance: 189.621 0.127 +84: Performance: 359.764 0.067 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (71 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (52 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -190456,9 +190473,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.7 +84: Time: 0.004 0.004 99.6 84: (ns/day) (hour/ns) -84: Performance: 189.411 0.127 +84: Performance: 334.924 0.072 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -190514,9 +190531,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.7 +84: Time: 0.004 0.004 99.5 84: (ns/day) (hour/ns) -84: Performance: 213.702 0.112 +84: Performance: 334.379 0.072 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -190574,9 +190591,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.7 +84: Time: 0.004 0.004 99.4 84: (ns/day) (hour/ns) -84: Performance: 192.880 0.124 +84: Performance: 409.396 0.059 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -190635,9 +190652,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.7 +84: Time: 0.004 0.004 99.5 84: (ns/day) (hour/ns) -84: Performance: 189.919 0.126 +84: Performance: 336.167 0.071 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 84: @@ -190696,9 +190713,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.7 +84: Time: 0.005 0.005 99.5 84: (ns/day) (hour/ns) -84: Performance: 196.429 0.122 +84: Performance: 324.071 0.074 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 84: @@ -190757,12 +190774,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.7 +84: Time: 0.004 0.004 99.4 84: (ns/day) (hour/ns) -84: Performance: 181.857 0.132 +84: Performance: 328.688 0.073 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (72 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (52 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -190811,9 +190828,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.7 +84: Time: 0.004 0.004 99.5 84: (ns/day) (hour/ns) -84: Performance: 180.859 0.133 +84: Performance: 351.151 0.068 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -190861,9 +190878,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.6 +84: Time: 0.004 0.004 99.5 84: (ns/day) (hour/ns) -84: Performance: 249.609 0.096 +84: Performance: 409.750 0.059 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -190913,9 +190930,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.003 0.004 99.3 84: (ns/day) (hour/ns) -84: Performance: 208.713 0.115 +84: Performance: 418.433 0.057 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -190966,9 +190983,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.7 +84: Time: 0.004 0.004 99.6 84: (ns/day) (hour/ns) -84: Performance: 179.646 0.134 +84: Performance: 341.667 0.070 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 84: @@ -191019,9 +191036,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.7 +84: Time: 0.005 0.005 99.6 84: (ns/day) (hour/ns) -84: Performance: 157.395 0.152 +84: Performance: 306.772 0.078 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 84: @@ -191072,12 +191089,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.7 +84: Time: 0.005 0.005 99.5 84: (ns/day) (hour/ns) -84: Performance: 191.103 0.126 +84: Performance: 298.840 0.080 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (73 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (51 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -191122,9 +191139,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.6 +84: Time: 0.004 0.004 99.2 84: (ns/day) (hour/ns) -84: Performance: 178.822 0.134 +84: Performance: 339.202 0.071 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -191168,9 +191185,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.6 +84: Time: 0.004 0.004 99.2 84: (ns/day) (hour/ns) -84: Performance: 188.305 0.127 +84: Performance: 379.557 0.063 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -191224,9 +191241,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.5 +84: Time: 0.004 0.004 99.1 84: (ns/day) (hour/ns) -84: Performance: 252.318 0.095 +84: Performance: 415.863 0.058 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -191281,9 +191298,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.6 +84: Time: 0.004 0.004 99.2 84: (ns/day) (hour/ns) -84: Performance: 163.130 0.147 +84: Performance: 358.112 0.067 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 84: @@ -191338,9 +191355,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.010 0.010 99.7 +84: Time: 0.029 0.029 99.9 84: (ns/day) (hour/ns) -84: Performance: 153.058 0.157 +84: Performance: 50.341 0.477 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 84: @@ -191395,12 +191412,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.7 +84: Time: 0.005 0.005 99.5 84: (ns/day) (hour/ns) -84: Performance: 171.556 0.140 +84: Performance: 279.278 0.086 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (76 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (77 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -191453,9 +191470,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.010 0.010 99.7 +84: Time: 0.005 0.005 99.6 84: (ns/day) (hour/ns) -84: Performance: 150.042 0.160 +84: Performance: 274.536 0.087 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -191507,9 +191524,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.007 99.5 +84: Time: 0.004 0.004 99.5 84: (ns/day) (hour/ns) -84: Performance: 225.861 0.106 +84: Performance: 328.898 0.073 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -191563,9 +191580,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.006 99.4 +84: Time: 0.004 0.004 99.4 84: (ns/day) (hour/ns) -84: Performance: 265.497 0.090 +84: Performance: 406.720 0.059 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -191620,9 +191637,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.7 +84: Time: 0.005 0.005 99.6 84: (ns/day) (hour/ns) -84: Performance: 192.989 0.124 +84: Performance: 274.121 0.088 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 84: @@ -191677,9 +191694,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.7 +84: Time: 0.005 0.005 99.5 84: (ns/day) (hour/ns) -84: Performance: 167.013 0.144 +84: Performance: 283.233 0.085 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 84: @@ -191734,12 +191751,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.7 +84: Time: 0.005 0.005 99.3 84: (ns/day) (hour/ns) -84: Performance: 168.844 0.142 +84: Performance: 321.887 0.075 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (72 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (55 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -191784,9 +191801,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.7 +84: Time: 0.006 0.006 99.0 84: (ns/day) (hour/ns) -84: Performance: 204.984 0.117 +84: Performance: 249.528 0.096 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -191830,9 +191847,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.3 +84: Time: 0.005 0.005 99.4 84: (ns/day) (hour/ns) -84: Performance: 255.457 0.094 +84: Performance: 284.055 0.084 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -191878,9 +191895,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.6 +84: Time: 0.003 0.003 99.1 84: (ns/day) (hour/ns) -84: Performance: 291.006 0.082 +84: Performance: 453.485 0.053 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -191927,9 +191944,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.7 +84: Time: 0.005 0.005 99.4 84: (ns/day) (hour/ns) -84: Performance: 186.498 0.129 +84: Performance: 279.951 0.086 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 84: @@ -191976,9 +191993,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.7 +84: Time: 0.006 0.006 99.6 84: (ns/day) (hour/ns) -84: Performance: 181.723 0.132 +84: Performance: 250.024 0.096 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 84: @@ -192025,12 +192042,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.7 +84: Time: 0.006 0.006 99.4 84: (ns/day) (hour/ns) -84: Performance: 192.440 0.125 +84: Performance: 251.689 0.095 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (65 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (57 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -192075,9 +192092,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.7 +84: Time: 0.005 0.005 99.3 84: (ns/day) (hour/ns) -84: Performance: 183.258 0.131 +84: Performance: 300.268 0.080 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -192121,9 +192138,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.7 +84: Time: 0.004 0.004 99.1 84: (ns/day) (hour/ns) -84: Performance: 211.624 0.113 +84: Performance: 363.264 0.066 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -192177,9 +192194,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.6 +84: Time: 0.004 0.005 99.3 84: (ns/day) (hour/ns) -84: Performance: 249.913 0.096 +84: Performance: 325.475 0.074 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -192234,9 +192251,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.7 +84: Time: 0.005 0.005 99.3 84: (ns/day) (hour/ns) -84: Performance: 165.692 0.145 +84: Performance: 313.373 0.077 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 84: @@ -192291,9 +192308,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.7 +84: Time: 0.005 0.005 99.5 84: (ns/day) (hour/ns) -84: Performance: 185.633 0.129 +84: Performance: 290.156 0.083 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 84: @@ -192348,12 +192365,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.7 +84: Time: 0.006 0.006 99.6 84: (ns/day) (hour/ns) -84: Performance: 186.866 0.128 +84: Performance: 235.533 0.102 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (68 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (56 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -192408,9 +192425,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.7 +84: Time: 0.006 0.006 99.2 84: (ns/day) (hour/ns) -84: Performance: 162.892 0.147 +84: Performance: 262.846 0.091 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -192464,9 +192481,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.7 +84: Time: 0.005 0.005 99.4 84: (ns/day) (hour/ns) -84: Performance: 201.123 0.119 +84: Performance: 295.316 0.081 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -192530,9 +192547,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.024 0.024 99.9 +84: Time: 0.005 0.005 99.1 84: (ns/day) (hour/ns) -84: Performance: 61.829 0.388 +84: Performance: 315.717 0.076 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -192597,9 +192614,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.7 +84: Time: 0.005 0.005 99.1 84: (ns/day) (hour/ns) -84: Performance: 157.851 0.152 +84: Performance: 314.300 0.076 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 84: @@ -192664,9 +192681,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.7 +84: Time: 0.004 0.005 99.2 84: (ns/day) (hour/ns) -84: Performance: 180.965 0.133 +84: Performance: 324.259 0.074 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 84: @@ -192731,12 +192748,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.7 +84: Time: 0.005 0.005 99.3 84: (ns/day) (hour/ns) -84: Performance: 167.439 0.143 +84: Performance: 292.484 0.082 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (90 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (56 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -192781,9 +192798,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.8 +84: Time: 0.005 0.005 99.3 84: (ns/day) (hour/ns) -84: Performance: 173.060 0.139 +84: Performance: 314.460 0.076 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -192827,9 +192844,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.7 +84: Time: 0.004 0.004 99.1 84: (ns/day) (hour/ns) -84: Performance: 195.271 0.123 +84: Performance: 381.863 0.063 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -192875,9 +192892,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.7 +84: Time: 0.004 0.004 99.1 84: (ns/day) (hour/ns) -84: Performance: 235.767 0.102 +84: Performance: 375.990 0.064 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -192924,9 +192941,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.8 +84: Time: 0.006 0.006 99.6 84: (ns/day) (hour/ns) -84: Performance: 166.877 0.144 +84: Performance: 263.555 0.091 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 84: @@ -192973,9 +192990,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.7 +84: Time: 0.004 0.004 99.2 84: (ns/day) (hour/ns) -84: Performance: 213.295 0.113 +84: Performance: 342.141 0.070 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 84: @@ -193022,18 +193039,18 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.009 99.8 +84: Time: 0.004 0.005 99.3 84: (ns/day) (hour/ns) -84: Performance: 172.624 0.139 +84: Performance: 326.113 0.074 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (69 ms) -84: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (1640 ms total) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (53 ms) +84: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (1301 ms total) 84: 84: [----------] Global test environment tear-down -84: [==========] 25 tests from 1 test suite ran. (1661 ms total) +84: [==========] 25 tests from 1 test suite ran. (1321 ms total) 84: [ PASSED ] 25 tests. -84/92 Test #84: MdrunCoordinationCouplingTests1Rank ....... Passed 1.67 sec +84/92 Test #84: MdrunCoordinationCouplingTests1Rank ....... Passed 1.33 sec test 85 Start 85: MdrunCoordinationCouplingTests2Ranks @@ -193096,18 +193113,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.0%. -85: The balanceable part of the MD step is 52%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.5%. +85: Average load imbalance: 2.4%. +85: The balanceable part of the MD step is 48%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.1%. 85: 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 43 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.018 0.009 198.6 +85: Time: 0.011 0.006 197.7 85: (ns/day) (hour/ns) -85: Performance: 159.624 0.150 +85: Performance: 266.358 0.090 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -193160,18 +193177,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.6%. -85: The balanceable part of the MD step is 51%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.3%. +85: Average load imbalance: 3.1%. +85: The balanceable part of the MD step is 45%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.4%. 85: 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 40 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.025 0.013 199.4 +85: Time: 0.006 0.003 196.2 85: (ns/day) (hour/ns) -85: Performance: 115.050 0.209 +85: Performance: 495.464 0.048 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -193234,18 +193251,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.7%. -85: The balanceable part of the MD step is 42%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.6%. +85: Average load imbalance: 1.5%. +85: The balanceable part of the MD step is 39%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.6%. 85: 85: -85: NOTE: 44 % of the run time was spent communicating energies, +85: NOTE: 42 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 198.2 +85: Time: 0.005 0.003 194.2 85: (ns/day) (hour/ns) -85: Performance: 301.134 0.080 +85: Performance: 534.171 0.045 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -193309,18 +193326,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.8%. -85: The balanceable part of the MD step is 40%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.1%. +85: Average load imbalance: 3.8%. +85: The balanceable part of the MD step is 36%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.4%. 85: 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 43 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 199.0 +85: Time: 0.007 0.003 195.5 85: (ns/day) (hour/ns) -85: Performance: 177.306 0.135 +85: Performance: 435.778 0.055 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 85: @@ -193384,18 +193401,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.4%. +85: Average load imbalance: 4.7%. 85: The balanceable part of the MD step is 40%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.0%. +85: Part of the total run time spent waiting due to load imbalance: 1.9%. 85: 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 43 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.019 0.010 199.1 +85: Time: 0.007 0.003 196.4 85: (ns/day) (hour/ns) -85: Performance: 153.220 0.157 +85: Performance: 440.042 0.055 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 85: @@ -193458,22 +193475,23 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.8%. -85: The balanceable part of the MD step is 41%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.5%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 6.4%. +85: The balanceable part of the MD step is 39%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.5%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 41 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.018 0.009 199.1 +85: Time: 0.007 0.004 195.4 85: (ns/day) (hour/ns) -85: Performance: 163.719 0.147 +85: Performance: 393.573 0.061 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (82 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (52 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -193535,18 +193553,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.9%. -85: The balanceable part of the MD step is 56%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.0%. +85: Average load imbalance: 0.9%. +85: The balanceable part of the MD step is 51%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.5%. 85: 85: -85: NOTE: 44 % of the run time was spent communicating energies, +85: NOTE: 40 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 198.6 +85: Time: 0.009 0.005 196.8 85: (ns/day) (hour/ns) -85: Performance: 211.352 0.114 +85: Performance: 320.455 0.075 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -193607,18 +193625,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.7%. -85: The balanceable part of the MD step is 53%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.9%. +85: Average load imbalance: 1.7%. +85: The balanceable part of the MD step is 48%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.8%. 85: 85: -85: NOTE: 44 % of the run time was spent communicating energies, +85: NOTE: 40 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 198.3 +85: Time: 0.008 0.004 197.6 85: (ns/day) (hour/ns) -85: Performance: 280.825 0.085 +85: Performance: 382.420 0.063 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -193681,18 +193699,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.8%. -85: The balanceable part of the MD step is 46%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.7%. +85: Average load imbalance: 2.5%. +85: The balanceable part of the MD step is 44%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.1%. 85: 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 41 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 198.3 +85: Time: 0.006 0.003 196.9 85: (ns/day) (hour/ns) -85: Performance: 291.081 0.082 +85: Performance: 471.950 0.051 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -193756,18 +193774,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 4.4%. -85: The balanceable part of the MD step is 44%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.9%. +85: Average load imbalance: 2.1%. +85: The balanceable part of the MD step is 41%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.8%. 85: 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 42 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.008 198.8 +85: Time: 0.007 0.004 196.3 85: (ns/day) (hour/ns) -85: Performance: 191.115 0.126 +85: Performance: 385.748 0.062 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 85: @@ -193831,18 +193849,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.8%. -85: The balanceable part of the MD step is 45%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.7%. +85: Average load imbalance: 0.9%. +85: The balanceable part of the MD step is 39%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.3%. 85: 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 43 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 198.7 +85: Time: 0.008 0.004 195.5 85: (ns/day) (hour/ns) -85: Performance: 210.651 0.114 +85: Performance: 380.518 0.063 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 85: @@ -193906,21 +193924,21 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 4.0%. -85: The balanceable part of the MD step is 44%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.7%. +85: Average load imbalance: 2.3%. +85: The balanceable part of the MD step is 38%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.9%. 85: 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 43 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.018 0.009 199.0 +85: Time: 0.007 0.004 194.6 85: (ns/day) (hour/ns) -85: Performance: 163.084 0.147 +85: Performance: 383.766 0.063 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (68 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (56 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -193974,18 +193992,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.7%. -85: The balanceable part of the MD step is 55%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.5%. +85: Average load imbalance: 1.2%. +85: The balanceable part of the MD step is 51%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.6%. 85: 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 40 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 198.8 +85: Time: 0.009 0.005 196.9 85: (ns/day) (hour/ns) -85: Performance: 178.726 0.134 +85: Performance: 319.450 0.075 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -194038,18 +194056,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.3%. -85: The balanceable part of the MD step is 53%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.2%. +85: Average load imbalance: 0.3%. +85: The balanceable part of the MD step is 47%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.2%. 85: 85: -85: NOTE: 44 % of the run time was spent communicating energies, +85: NOTE: 41 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.006 198.4 +85: Time: 0.007 0.004 196.5 85: (ns/day) (hour/ns) -85: Performance: 265.956 0.090 +85: Performance: 393.083 0.061 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -194104,18 +194122,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.0%. -85: The balanceable part of the MD step is 45%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.4%. +85: Average load imbalance: 2.8%. +85: The balanceable part of the MD step is 42%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.2%. 85: 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 42 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 198.9 +85: Time: 0.008 0.004 196.2 85: (ns/day) (hour/ns) -85: Performance: 178.067 0.135 +85: Performance: 356.506 0.067 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -194171,18 +194189,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.8%. -85: The balanceable part of the MD step is 44%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.7%. +85: Average load imbalance: 2.7%. +85: The balanceable part of the MD step is 42%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.1%. 85: 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 43 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 198.7 +85: Time: 0.008 0.004 196.3 85: (ns/day) (hour/ns) -85: Performance: 203.461 0.118 +85: Performance: 351.091 0.068 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 85: @@ -194240,16 +194258,16 @@ 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 2.7%. 85: The balanceable part of the MD step is 43%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.1%. +85: Part of the total run time spent waiting due to load imbalance: 1.2%. 85: 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 43 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.008 198.8 +85: Time: 0.009 0.004 198.0 85: (ns/day) (hour/ns) -85: Performance: 193.337 0.124 +85: Performance: 329.832 0.073 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 85: @@ -194305,21 +194323,21 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 4.3%. -85: The balanceable part of the MD step is 44%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.9%. +85: Average load imbalance: 1.8%. +85: The balanceable part of the MD step is 39%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.7%. 85: 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 43 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.017 0.008 198.9 +85: Time: 0.007 0.004 197.0 85: (ns/day) (hour/ns) -85: Performance: 173.209 0.139 +85: Performance: 412.466 0.058 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (73 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (78 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -194373,18 +194391,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.3%. -85: The balanceable part of the MD step is 57%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.7%. +85: Average load imbalance: 1.1%. +85: The balanceable part of the MD step is 52%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.6%. 85: 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 41 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 198.8 +85: Time: 0.009 0.005 196.8 85: (ns/day) (hour/ns) -85: Performance: 187.059 0.128 +85: Performance: 321.887 0.075 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -194437,18 +194455,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.4%. -85: The balanceable part of the MD step is 52%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.8%. +85: Average load imbalance: 3.6%. +85: The balanceable part of the MD step is 46%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.7%. 85: 85: -85: NOTE: 44 % of the run time was spent communicating energies, +85: NOTE: 39 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.006 198.4 +85: Time: 0.006 0.003 196.0 85: (ns/day) (hour/ns) -85: Performance: 264.790 0.091 +85: Performance: 454.472 0.053 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -194503,18 +194521,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.2%. -85: The balanceable part of the MD step is 46%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.5%. +85: Average load imbalance: 4.2%. +85: The balanceable part of the MD step is 43%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.8%. 85: 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 41 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.006 198.6 +85: Time: 0.007 0.003 195.7 85: (ns/day) (hour/ns) -85: Performance: 229.847 0.104 +85: Performance: 441.683 0.054 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -194570,18 +194588,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.7%. -85: The balanceable part of the MD step is 44%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.6%. +85: Average load imbalance: 2.2%. +85: The balanceable part of the MD step is 45%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.0%. 85: 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 43 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 198.7 +85: Time: 0.008 0.004 196.6 85: (ns/day) (hour/ns) -85: Performance: 215.436 0.111 +85: Performance: 372.759 0.064 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 85: @@ -194637,18 +194655,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 4.1%. -85: The balanceable part of the MD step is 44%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.8%. +85: Average load imbalance: 2.1%. +85: The balanceable part of the MD step is 41%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.9%. 85: 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.017 0.009 199.0 +85: Time: 0.009 0.004 196.5 85: (ns/day) (hour/ns) -85: Performance: 168.212 0.143 +85: Performance: 335.745 0.071 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 85: @@ -194704,21 +194722,21 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.0%. -85: The balanceable part of the MD step is 44%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.9%. +85: Average load imbalance: 1.3%. +85: The balanceable part of the MD step is 39%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.5%. 85: 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 43 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.007 198.8 +85: Time: 0.008 0.004 196.7 85: (ns/day) (hour/ns) -85: Performance: 196.341 0.122 +85: Performance: 375.852 0.064 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (70 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (54 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -194765,13 +194783,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 42 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.020 0.010 198.6 +85: Time: 0.008 0.004 196.8 85: (ns/day) (hour/ns) -85: Performance: 149.382 0.161 +85: Performance: 346.724 0.069 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -194817,13 +194835,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 41 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 198.4 +85: Time: 0.007 0.003 196.9 85: (ns/day) (hour/ns) -85: Performance: 279.728 0.086 +85: Performance: 422.161 0.057 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -194879,13 +194897,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 42 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 198.5 +85: Time: 0.006 0.003 195.8 85: (ns/day) (hour/ns) -85: Performance: 250.237 0.096 +85: Performance: 453.970 0.053 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -194942,13 +194960,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 198.7 +85: Time: 0.008 0.004 196.6 85: (ns/day) (hour/ns) -85: Performance: 215.330 0.111 +85: Performance: 384.821 0.062 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 85: @@ -195005,13 +195023,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.017 0.008 199.0 +85: Time: 0.008 0.004 197.0 85: (ns/day) (hour/ns) -85: Performance: 175.416 0.137 +85: Performance: 359.921 0.067 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 85: @@ -195068,16 +195086,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 43 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 198.7 +85: Time: 0.007 0.003 197.6 85: (ns/day) (hour/ns) -85: Performance: 223.607 0.107 +85: Performance: 423.001 0.057 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (75 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (54 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -195132,13 +195150,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 41 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 198.5 +85: Time: 0.008 0.004 196.5 85: (ns/day) (hour/ns) -85: Performance: 225.584 0.106 +85: Performance: 357.685 0.067 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -195192,13 +195210,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 44 % of the run time was spent communicating energies, +85: NOTE: 40 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.004 198.0 +85: Time: 0.007 0.003 194.8 85: (ns/day) (hour/ns) -85: Performance: 327.996 0.073 +85: Performance: 429.624 0.056 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -195254,13 +195272,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 41 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.005 198.1 +85: Time: 0.005 0.003 193.8 85: (ns/day) (hour/ns) -85: Performance: 312.879 0.077 +85: Performance: 518.329 0.046 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -195317,13 +195335,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.006 198.6 +85: Time: 0.007 0.003 195.7 85: (ns/day) (hour/ns) -85: Performance: 229.770 0.104 +85: Performance: 427.211 0.056 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 85: @@ -195380,13 +195398,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 43 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.007 198.8 +85: Time: 0.007 0.003 195.0 85: (ns/day) (hour/ns) -85: Performance: 198.380 0.121 +85: Performance: 433.082 0.055 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 85: @@ -195443,16 +195461,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 198.5 +85: Time: 0.007 0.004 195.2 85: (ns/day) (hour/ns) -85: Performance: 252.323 0.095 +85: Performance: 404.743 0.059 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (63 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (52 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -195499,13 +195517,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 41 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 198.6 +85: Time: 0.009 0.004 196.5 85: (ns/day) (hour/ns) -85: Performance: 207.281 0.116 +85: Performance: 334.824 0.072 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -195551,13 +195569,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 44 % of the run time was spent communicating energies, +85: NOTE: 38 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.005 198.1 +85: Time: 0.006 0.003 194.3 85: (ns/day) (hour/ns) -85: Performance: 309.718 0.077 +85: Performance: 479.610 0.050 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -195605,13 +195623,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 42 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 197.9 +85: Time: 0.006 0.003 194.2 85: (ns/day) (hour/ns) -85: Performance: 225.090 0.107 +85: Performance: 489.402 0.049 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -195660,13 +195678,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 198.5 +85: Time: 0.008 0.004 195.8 85: (ns/day) (hour/ns) -85: Performance: 238.390 0.101 +85: Performance: 378.287 0.063 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 85: @@ -195715,13 +195733,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 198.5 +85: Time: 0.008 0.004 195.3 85: (ns/day) (hour/ns) -85: Performance: 240.048 0.100 +85: Performance: 379.733 0.063 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 85: @@ -195770,16 +195788,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.006 198.5 +85: Time: 0.007 0.004 193.8 85: (ns/day) (hour/ns) -85: Performance: 232.862 0.103 +85: Performance: 381.851 0.063 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (65 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (53 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -195826,13 +195844,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 40 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 198.7 +85: Time: 0.007 0.004 196.1 85: (ns/day) (hour/ns) -85: Performance: 202.066 0.119 +85: Performance: 389.160 0.062 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -195878,13 +195896,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 44 % of the run time was spent communicating energies, +85: NOTE: 40 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.004 197.9 +85: Time: 0.006 0.003 194.3 85: (ns/day) (hour/ns) -85: Performance: 340.797 0.070 +85: Performance: 480.602 0.050 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -195932,13 +195950,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 42 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.006 198.4 +85: Time: 0.006 0.003 194.9 85: (ns/day) (hour/ns) -85: Performance: 262.594 0.091 +85: Performance: 465.460 0.052 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -195987,13 +196005,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.006 198.6 +85: Time: 0.007 0.004 195.0 85: (ns/day) (hour/ns) -85: Performance: 231.089 0.104 +85: Performance: 397.586 0.060 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 85: @@ -196042,13 +196060,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.006 198.6 +85: Time: 0.008 0.004 195.3 85: (ns/day) (hour/ns) -85: Performance: 229.347 0.105 +85: Performance: 382.123 0.063 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 85: @@ -196097,16 +196115,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 198.5 +85: Time: 0.008 0.004 195.2 85: (ns/day) (hour/ns) -85: Performance: 240.015 0.100 +85: Performance: 375.520 0.064 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (63 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (53 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -196158,13 +196176,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 43 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 198.7 +85: Time: 0.009 0.004 197.7 85: (ns/day) (hour/ns) -85: Performance: 206.933 0.116 +85: Performance: 333.980 0.072 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -196215,13 +196233,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 198.3 +85: Time: 0.008 0.004 196.9 85: (ns/day) (hour/ns) -85: Performance: 302.398 0.079 +85: Performance: 372.286 0.064 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -196282,13 +196300,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 42 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.005 198.2 +85: Time: 0.005 0.003 195.7 85: (ns/day) (hour/ns) -85: Performance: 314.484 0.076 +85: Performance: 533.708 0.045 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -196350,13 +196368,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 198.8 +85: Time: 0.010 0.005 196.9 85: (ns/day) (hour/ns) -85: Performance: 206.922 0.116 +85: Performance: 295.564 0.081 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 85: @@ -196418,13 +196436,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 198.5 +85: Time: 0.007 0.004 197.3 85: (ns/day) (hour/ns) -85: Performance: 248.151 0.097 +85: Performance: 411.255 0.058 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 85: @@ -196486,16 +196504,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 198.6 +85: Time: 0.008 0.004 196.2 85: (ns/day) (hour/ns) -85: Performance: 243.391 0.099 +85: Performance: 366.877 0.065 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (63 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (54 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -196555,13 +196573,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 42 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 198.6 +85: Time: 0.009 0.004 197.2 85: (ns/day) (hour/ns) -85: Performance: 213.646 0.112 +85: Performance: 328.898 0.073 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -196620,13 +196638,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 40 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 198.3 +85: Time: 0.006 0.003 194.8 85: (ns/day) (hour/ns) -85: Performance: 285.729 0.084 +85: Performance: 480.190 0.050 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -196687,13 +196705,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 42 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 198.2 +85: Time: 0.005 0.003 195.5 85: (ns/day) (hour/ns) -85: Performance: 292.700 0.082 +85: Performance: 522.306 0.046 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -196755,13 +196773,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.006 198.4 +85: Time: 0.007 0.004 197.3 85: (ns/day) (hour/ns) -85: Performance: 259.924 0.092 +85: Performance: 407.838 0.059 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 85: @@ -196823,13 +196841,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 198.8 +85: Time: 0.007 0.004 196.8 85: (ns/day) (hour/ns) -85: Performance: 202.921 0.118 +85: Performance: 394.505 0.061 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 85: @@ -196891,16 +196909,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 198.4 +85: Time: 0.007 0.004 195.7 85: (ns/day) (hour/ns) -85: Performance: 250.976 0.096 +85: Performance: 413.852 0.058 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (63 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (53 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -196952,13 +196970,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 40 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 198.5 +85: Time: 0.007 0.004 196.0 85: (ns/day) (hour/ns) -85: Performance: 218.593 0.110 +85: Performance: 383.993 0.063 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -197009,13 +197027,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 44 % of the run time was spent communicating energies, +85: NOTE: 41 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.005 198.1 +85: Time: 0.006 0.003 195.9 85: (ns/day) (hour/ns) -85: Performance: 312.332 0.077 +85: Performance: 473.164 0.051 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -197068,13 +197086,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 42 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 198.2 +85: Time: 0.006 0.003 195.6 85: (ns/day) (hour/ns) -85: Performance: 292.047 0.082 +85: Performance: 491.726 0.049 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -197128,13 +197146,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 198.4 +85: Time: 0.007 0.003 195.2 85: (ns/day) (hour/ns) -85: Performance: 246.074 0.098 +85: Performance: 429.849 0.056 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 85: @@ -197188,13 +197206,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 198.6 +85: Time: 0.007 0.004 197.6 85: (ns/day) (hour/ns) -85: Performance: 221.504 0.108 +85: Performance: 399.313 0.060 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 85: @@ -197248,16 +197266,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.019 0.010 199.0 +85: Time: 0.008 0.004 197.8 85: (ns/day) (hour/ns) -85: Performance: 153.579 0.156 +85: Performance: 381.804 0.063 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (66 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (51 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -197309,13 +197327,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 42 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 198.6 +85: Time: 0.008 0.004 196.4 85: (ns/day) (hour/ns) -85: Performance: 214.872 0.112 +85: Performance: 370.830 0.065 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -197366,13 +197384,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 41 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 198.3 +85: Time: 0.006 0.003 196.6 85: (ns/day) (hour/ns) -85: Performance: 277.836 0.086 +85: Performance: 499.866 0.048 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -197425,13 +197443,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 198.5 +85: Time: 0.006 0.003 197.0 85: (ns/day) (hour/ns) -85: Performance: 249.205 0.096 +85: Performance: 461.053 0.052 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -197485,13 +197503,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 198.6 +85: Time: 0.007 0.003 197.0 85: (ns/day) (hour/ns) -85: Performance: 219.203 0.109 +85: Performance: 434.242 0.055 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 85: @@ -197545,13 +197563,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 198.6 +85: Time: 0.007 0.003 196.3 85: (ns/day) (hour/ns) -85: Performance: 223.004 0.108 +85: Performance: 433.417 0.055 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 85: @@ -197605,16 +197623,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 198.6 +85: Time: 0.006 0.003 196.9 85: (ns/day) (hour/ns) -85: Performance: 224.442 0.107 +85: Performance: 445.951 0.054 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (65 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (50 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -197661,13 +197679,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 43 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.008 198.9 +85: Time: 0.008 0.004 197.0 85: (ns/day) (hour/ns) -85: Performance: 189.989 0.126 +85: Performance: 356.588 0.067 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -197713,13 +197731,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 42 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 198.5 +85: Time: 0.006 0.003 197.7 85: (ns/day) (hour/ns) -85: Performance: 301.038 0.080 +85: Performance: 474.512 0.051 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -197775,13 +197793,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 42 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 198.3 +85: Time: 0.005 0.003 195.0 85: (ns/day) (hour/ns) -85: Performance: 298.935 0.080 +85: Performance: 550.176 0.044 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -197838,13 +197856,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 198.7 +85: Time: 0.007 0.004 197.9 85: (ns/day) (hour/ns) -85: Performance: 252.753 0.095 +85: Performance: 411.364 0.058 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 85: @@ -197901,13 +197919,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.019 0.010 199.2 +85: Time: 0.007 0.003 197.8 85: (ns/day) (hour/ns) -85: Performance: 152.950 0.157 +85: Performance: 428.996 0.056 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 85: @@ -197964,16 +197982,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 43 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.005 198.6 +85: Time: 0.007 0.003 197.3 85: (ns/day) (hour/ns) -85: Performance: 267.265 0.090 +85: Performance: 433.539 0.055 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (66 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (49 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -198028,13 +198046,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 42 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 198.7 +85: Time: 0.008 0.004 197.9 85: (ns/day) (hour/ns) -85: Performance: 225.932 0.106 +85: Performance: 377.893 0.064 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -198088,13 +198106,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 42 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.006 197.4 +85: Time: 0.006 0.003 195.6 85: (ns/day) (hour/ns) -85: Performance: 260.777 0.092 +85: Performance: 444.824 0.054 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -198150,13 +198168,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 42 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.022 0.011 199.3 +85: Time: 0.005 0.003 197.2 85: (ns/day) (hour/ns) -85: Performance: 133.019 0.180 +85: Performance: 542.115 0.044 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -198213,13 +198231,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 198.6 +85: Time: 0.007 0.004 196.5 85: (ns/day) (hour/ns) -85: Performance: 253.382 0.095 +85: Performance: 386.936 0.062 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 85: @@ -198276,13 +198294,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.006 198.7 +85: Time: 0.007 0.003 197.6 85: (ns/day) (hour/ns) -85: Performance: 231.414 0.104 +85: Performance: 428.027 0.056 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 85: @@ -198339,16 +198357,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.006 198.5 +85: Time: 0.007 0.004 197.8 85: (ns/day) (hour/ns) -85: Performance: 265.171 0.091 +85: Performance: 398.641 0.060 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (70 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (50 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -198395,13 +198413,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 42 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.018 0.009 199.0 +85: Time: 0.007 0.004 197.9 85: (ns/day) (hour/ns) -85: Performance: 164.293 0.146 +85: Performance: 392.995 0.061 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -198447,13 +198465,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 44 % of the run time was spent communicating energies, +85: NOTE: 41 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.005 198.2 +85: Time: 0.005 0.003 197.2 85: (ns/day) (hour/ns) -85: Performance: 319.923 0.075 +85: Performance: 554.983 0.043 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -198501,13 +198519,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.006 198.6 +85: Time: 0.005 0.003 197.3 85: (ns/day) (hour/ns) -85: Performance: 255.425 0.094 +85: Performance: 533.754 0.045 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -198556,13 +198574,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 198.4 +85: Time: 0.008 0.004 198.1 85: (ns/day) (hour/ns) -85: Performance: 219.645 0.109 +85: Performance: 361.177 0.066 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 85: @@ -198611,13 +198629,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.008 198.9 +85: Time: 0.007 0.003 197.5 85: (ns/day) (hour/ns) -85: Performance: 192.317 0.125 +85: Performance: 425.499 0.056 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 85: @@ -198666,16 +198684,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 198.8 +85: Time: 0.007 0.003 195.7 85: (ns/day) (hour/ns) -85: Performance: 216.957 0.111 +85: Performance: 435.086 0.055 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (68 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (46 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -198722,13 +198740,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 43 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.018 0.009 199.1 +85: Time: 0.008 0.004 198.1 85: (ns/day) (hour/ns) -85: Performance: 158.492 0.151 +85: Performance: 347.291 0.069 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -198774,13 +198792,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 41 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 198.4 +85: Time: 0.005 0.003 196.8 85: (ns/day) (hour/ns) -85: Performance: 290.375 0.083 +85: Performance: 556.261 0.043 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -198828,13 +198846,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 43 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 198.0 +85: Time: 0.005 0.003 197.0 85: (ns/day) (hour/ns) -85: Performance: 217.877 0.110 +85: Performance: 553.637 0.043 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -198887,9 +198905,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 197.9 +85: Time: 0.008 0.004 197.9 85: (ns/day) (hour/ns) -85: Performance: 242.214 0.099 +85: Performance: 387.008 0.062 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 85: @@ -198938,13 +198956,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.008 198.4 +85: Time: 0.006 0.003 197.1 85: (ns/day) (hour/ns) -85: Performance: 188.993 0.127 +85: Performance: 471.047 0.051 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 85: @@ -198993,16 +199011,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.006 197.6 +85: Time: 0.006 0.003 196.2 85: (ns/day) (hour/ns) -85: Performance: 230.825 0.104 +85: Performance: 451.491 0.053 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (71 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (46 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -199056,15 +199074,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.3%. -85: The balanceable part of the MD step is 60%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.8%. +85: Average load imbalance: 2.0%. +85: The balanceable part of the MD step is 61%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.2%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 197.4 +85: Time: 0.009 0.004 196.9 85: (ns/day) (hour/ns) -85: Performance: 176.193 0.136 +85: Performance: 339.604 0.071 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -199118,14 +199136,14 @@ 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 2.2%. -85: The balanceable part of the MD step is 60%, load imbalance is computed from this. +85: The balanceable part of the MD step is 59%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 1.3%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 196.7 +85: Time: 0.009 0.005 196.5 85: (ns/day) (hour/ns) -85: Performance: 185.700 0.129 +85: Performance: 322.182 0.074 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -199188,15 +199206,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.4%. +85: Average load imbalance: 2.1%. 85: The balanceable part of the MD step is 47%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.1%. +85: Part of the total run time spent waiting due to load imbalance: 1.0%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 196.3 +85: Time: 0.007 0.004 195.7 85: (ns/day) (hour/ns) -85: Performance: 210.979 0.114 +85: Performance: 403.987 0.059 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -199260,15 +199278,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.9%. -85: The balanceable part of the MD step is 43%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.8%. +85: Average load imbalance: 3.5%. +85: The balanceable part of the MD step is 49%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.7%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.021 0.011 197.5 +85: Time: 0.008 0.004 196.2 85: (ns/day) (hour/ns) -85: Performance: 137.070 0.175 +85: Performance: 342.379 0.070 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 85: @@ -199332,16 +199350,16 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 4.4%. -85: The balanceable part of the MD step is 46%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.0%. +85: Average load imbalance: 5.3%. +85: The balanceable part of the MD step is 49%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.6%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.017 0.009 196.8 +85: Time: 0.009 0.004 196.3 85: (ns/day) (hour/ns) -85: Performance: 170.682 0.141 +85: Performance: 338.299 0.071 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 85: @@ -199404,19 +199422,20 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.1%. -85: The balanceable part of the MD step is 45%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.0%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 5.3%. +85: The balanceable part of the MD step is 50%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.7%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.017 0.009 197.1 +85: Time: 0.009 0.004 196.4 85: (ns/day) (hour/ns) -85: Performance: 167.631 0.143 +85: Performance: 337.188 0.071 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (82 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (50 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -199478,15 +199497,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.2%. -85: The balanceable part of the MD step is 58%, load imbalance is computed from this. +85: Average load imbalance: 1.1%. +85: The balanceable part of the MD step is 61%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 0.7%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.019 0.009 197.7 +85: Time: 0.009 0.005 196.9 85: (ns/day) (hour/ns) -85: Performance: 155.427 0.154 +85: Performance: 318.797 0.075 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -199553,9 +199572,9 @@ 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 196.6 +85: Time: 0.008 0.004 195.4 85: (ns/day) (hour/ns) -85: Performance: 207.061 0.116 +85: Performance: 374.390 0.064 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -199618,15 +199637,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.9%. -85: The balanceable part of the MD step is 49%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.9%. +85: Average load imbalance: 2.3%. +85: The balanceable part of the MD step is 56%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.3%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.007 196.6 +85: Time: 0.007 0.004 195.5 85: (ns/day) (hour/ns) -85: Performance: 196.375 0.122 +85: Performance: 383.396 0.063 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -199689,17 +199708,16 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 4.8%. -85: The balanceable part of the MD step is 50%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.4%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 1.6%. +85: The balanceable part of the MD step is 56%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.9%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.028 0.014 198.0 +85: Time: 0.009 0.005 196.5 85: (ns/day) (hour/ns) -85: Performance: 102.469 0.234 +85: Performance: 313.556 0.077 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 85: @@ -199763,15 +199781,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.0%. -85: The balanceable part of the MD step is 49%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.0%. +85: Average load imbalance: 2.2%. +85: The balanceable part of the MD step is 55%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.2%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.017 0.009 197.0 +85: Time: 0.009 0.004 196.3 85: (ns/day) (hour/ns) -85: Performance: 170.262 0.141 +85: Performance: 332.063 0.072 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 85: @@ -199834,19 +199852,20 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.5%. -85: The balanceable part of the MD step is 51%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.3%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 4.8%. +85: The balanceable part of the MD step is 52%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.5%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.019 0.010 197.4 +85: Time: 0.009 0.004 196.4 85: (ns/day) (hour/ns) -85: Performance: 149.239 0.161 +85: Performance: 327.944 0.073 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (88 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (51 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -199900,15 +199919,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.3%. -85: The balanceable part of the MD step is 58%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.7%. +85: Average load imbalance: 1.6%. +85: The balanceable part of the MD step is 61%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.0%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.019 0.010 197.6 +85: Time: 0.011 0.005 197.4 85: (ns/day) (hour/ns) -85: Performance: 153.480 0.156 +85: Performance: 268.623 0.089 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -199967,9 +199986,9 @@ 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.017 0.008 197.1 +85: Time: 0.007 0.004 195.8 85: (ns/day) (hour/ns) -85: Performance: 174.035 0.138 +85: Performance: 385.664 0.062 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -200024,15 +200043,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.6%. -85: The balanceable part of the MD step is 51%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.8%. +85: Average load imbalance: 3.5%. +85: The balanceable part of the MD step is 54%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.9%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.006 195.8 +85: Time: 0.007 0.004 195.4 85: (ns/day) (hour/ns) -85: Performance: 227.207 0.106 +85: Performance: 413.393 0.058 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -200088,15 +200107,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.8%. -85: The balanceable part of the MD step is 49%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.9%. +85: Average load imbalance: 2.0%. +85: The balanceable part of the MD step is 55%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.1%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.022 0.011 197.6 +85: Time: 0.009 0.004 196.3 85: (ns/day) (hour/ns) -85: Performance: 134.611 0.178 +85: Performance: 332.152 0.072 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 85: @@ -200152,15 +200171,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.7%. -85: The balanceable part of the MD step is 49%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.3%. +85: Average load imbalance: 1.1%. +85: The balanceable part of the MD step is 53%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.6%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.026 0.013 197.9 +85: Time: 0.009 0.005 196.2 85: (ns/day) (hour/ns) -85: Performance: 112.422 0.213 +85: Performance: 323.620 0.074 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 85: @@ -200215,19 +200234,20 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.0%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 4.1%. 85: The balanceable part of the MD step is 51%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.0%. +85: Part of the total run time spent waiting due to load imbalance: 2.1%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.020 0.010 197.1 +85: Time: 0.009 0.004 196.4 85: (ns/day) (hour/ns) -85: Performance: 147.958 0.162 +85: Performance: 332.197 0.072 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (89 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (51 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -200275,9 +200295,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.017 0.009 197.2 +85: Time: 0.009 0.004 196.8 85: (ns/day) (hour/ns) -85: Performance: 167.228 0.144 +85: Performance: 328.828 0.073 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -200324,9 +200344,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.024 0.012 197.8 +85: Time: 0.007 0.004 195.3 85: (ns/day) (hour/ns) -85: Performance: 120.691 0.199 +85: Performance: 413.047 0.058 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -200383,9 +200403,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.007 196.9 +85: Time: 0.006 0.003 194.2 85: (ns/day) (hour/ns) -85: Performance: 196.774 0.122 +85: Performance: 452.220 0.053 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -200443,9 +200463,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.018 0.009 196.6 +85: Time: 0.009 0.004 195.9 85: (ns/day) (hour/ns) -85: Performance: 159.252 0.151 +85: Performance: 336.902 0.071 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 85: @@ -200503,9 +200523,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.018 0.009 197.1 +85: Time: 0.009 0.004 195.5 85: (ns/day) (hour/ns) -85: Performance: 156.814 0.153 +85: Performance: 335.544 0.072 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 85: @@ -200563,12 +200583,12 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.018 0.009 197.1 +85: Time: 0.009 0.004 195.6 85: (ns/day) (hour/ns) -85: Performance: 159.006 0.151 +85: Performance: 334.633 0.072 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (88 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (49 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -200624,9 +200644,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.017 0.009 197.2 +85: Time: 0.009 0.005 196.9 85: (ns/day) (hour/ns) -85: Performance: 168.421 0.142 +85: Performance: 309.414 0.078 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -200681,9 +200701,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.007 196.5 +85: Time: 0.008 0.004 195.2 85: (ns/day) (hour/ns) -85: Performance: 197.493 0.122 +85: Performance: 376.760 0.064 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -200740,9 +200760,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 195.7 +85: Time: 0.007 0.003 193.5 85: (ns/day) (hour/ns) -85: Performance: 222.380 0.108 +85: Performance: 423.845 0.057 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -200800,9 +200820,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.017 0.008 196.4 +85: Time: 0.008 0.004 195.9 85: (ns/day) (hour/ns) -85: Performance: 173.170 0.139 +85: Performance: 359.030 0.067 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 85: @@ -200860,9 +200880,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.008 196.1 +85: Time: 0.010 0.005 196.8 85: (ns/day) (hour/ns) -85: Performance: 193.867 0.124 +85: Performance: 289.979 0.083 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 85: @@ -200920,12 +200940,12 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.007 196.0 +85: Time: 0.010 0.005 196.8 85: (ns/day) (hour/ns) -85: Performance: 197.537 0.121 +85: Performance: 276.185 0.087 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (79 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (52 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -200973,9 +200993,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.018 0.009 197.4 +85: Time: 0.010 0.005 197.1 85: (ns/day) (hour/ns) -85: Performance: 160.126 0.150 +85: Performance: 291.577 0.082 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -201022,9 +201042,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.007 197.4 +85: Time: 0.007 0.004 195.1 85: (ns/day) (hour/ns) -85: Performance: 196.516 0.122 +85: Performance: 409.070 0.059 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -201073,9 +201093,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 197.1 +85: Time: 0.007 0.003 195.0 85: (ns/day) (hour/ns) -85: Performance: 223.855 0.107 +85: Performance: 436.040 0.055 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -201125,9 +201145,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.008 197.6 +85: Time: 0.009 0.005 196.4 85: (ns/day) (hour/ns) -85: Performance: 192.113 0.125 +85: Performance: 312.601 0.077 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 85: @@ -201177,9 +201197,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 197.1 +85: Time: 0.009 0.004 195.5 85: (ns/day) (hour/ns) -85: Performance: 186.129 0.129 +85: Performance: 331.875 0.072 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 85: @@ -201229,12 +201249,12 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 197.8 +85: Time: 0.008 0.004 195.7 85: (ns/day) (hour/ns) -85: Performance: 178.599 0.134 +85: Performance: 341.610 0.070 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (76 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (51 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -201282,9 +201302,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.035 0.018 199.1 +85: Time: 0.010 0.005 197.2 85: (ns/day) (hour/ns) -85: Performance: 82.468 0.291 +85: Performance: 290.937 0.082 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -201331,9 +201351,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.007 197.5 +85: Time: 0.008 0.004 195.6 85: (ns/day) (hour/ns) -85: Performance: 197.597 0.121 +85: Performance: 362.249 0.066 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -201390,9 +201410,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 197.0 +85: Time: 0.007 0.004 194.2 85: (ns/day) (hour/ns) -85: Performance: 242.381 0.099 +85: Performance: 414.032 0.058 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -201450,9 +201470,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.018 0.009 198.0 +85: Time: 0.009 0.005 196.3 85: (ns/day) (hour/ns) -85: Performance: 157.754 0.152 +85: Performance: 311.078 0.077 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 85: @@ -201510,9 +201530,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.008 197.6 +85: Time: 0.009 0.005 196.4 85: (ns/day) (hour/ns) -85: Performance: 194.374 0.123 +85: Performance: 313.126 0.077 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 85: @@ -201570,12 +201590,12 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.017 0.008 197.9 +85: Time: 0.009 0.005 196.3 85: (ns/day) (hour/ns) -85: Performance: 174.573 0.137 +85: Performance: 320.164 0.075 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (84 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (52 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -201633,9 +201653,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.019 0.009 198.2 +85: Time: 0.010 0.005 196.8 85: (ns/day) (hour/ns) -85: Performance: 154.762 0.155 +85: Performance: 280.403 0.086 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -201692,9 +201712,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 197.1 +85: Time: 0.009 0.004 195.7 85: (ns/day) (hour/ns) -85: Performance: 215.790 0.111 +85: Performance: 334.388 0.072 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -201761,9 +201781,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 197.5 +85: Time: 0.009 0.004 195.7 85: (ns/day) (hour/ns) -85: Performance: 186.329 0.129 +85: Performance: 332.430 0.072 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -201831,9 +201851,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.018 0.009 197.8 +85: Time: 0.009 0.005 195.8 85: (ns/day) (hour/ns) -85: Performance: 158.266 0.152 +85: Performance: 306.925 0.078 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 85: @@ -201901,9 +201921,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.022 0.011 198.2 +85: Time: 0.010 0.005 196.2 85: (ns/day) (hour/ns) -85: Performance: 134.429 0.179 +85: Performance: 295.423 0.081 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 85: @@ -201971,12 +201991,12 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.017 0.009 197.7 +85: Time: 0.010 0.005 196.3 85: (ns/day) (hour/ns) -85: Performance: 166.965 0.144 +85: Performance: 296.932 0.081 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (80 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (54 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -202024,9 +202044,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.018 0.009 198.0 +85: Time: 0.009 0.005 196.7 85: (ns/day) (hour/ns) -85: Performance: 163.900 0.146 +85: Performance: 325.690 0.074 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -202073,9 +202093,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 197.3 +85: Time: 0.007 0.004 195.3 85: (ns/day) (hour/ns) -85: Performance: 215.229 0.112 +85: Performance: 404.291 0.059 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -202124,9 +202144,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 197.4 +85: Time: 0.008 0.004 195.1 85: (ns/day) (hour/ns) -85: Performance: 211.472 0.113 +85: Performance: 373.279 0.064 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -202176,9 +202196,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.007 197.5 +85: Time: 0.011 0.005 197.0 85: (ns/day) (hour/ns) -85: Performance: 198.355 0.121 +85: Performance: 268.033 0.090 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 85: @@ -202228,9 +202248,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.019 0.010 198.0 +85: Time: 0.011 0.005 196.3 85: (ns/day) (hour/ns) -85: Performance: 154.322 0.156 +85: Performance: 269.292 0.089 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 85: @@ -202280,18 +202300,18 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.021 0.011 198.1 +85: Time: 0.010 0.005 196.6 85: (ns/day) (hour/ns) -85: Performance: 136.916 0.175 +85: Performance: 287.596 0.083 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (78 ms) -85: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (1849 ms total) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (53 ms) +85: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (1327 ms total) 85: 85: [----------] Global test environment tear-down -85: [==========] 25 tests from 1 test suite ran. (1871 ms total) +85: [==========] 25 tests from 1 test suite ran. (1348 ms total) 85: [ PASSED ] 25 tests. -85/92 Test #85: MdrunCoordinationCouplingTests2Ranks ...... Passed 1.88 sec +85/92 Test #85: MdrunCoordinationCouplingTests2Ranks ...... Passed 1.36 sec test 86 Start 86: MdrunCoordinationConstraintsTests1Rank @@ -202358,9 +202378,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.2 +86: Time: 0.005 0.005 98.9 86: (ns/day) (hour/ns) -86: Performance: 203.555 0.118 +86: Performance: 303.313 0.079 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -202417,9 +202437,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.3 +86: Time: 0.004 0.004 98.4 86: (ns/day) (hour/ns) -86: Performance: 288.634 0.083 +86: Performance: 387.556 0.062 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -202486,9 +202506,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.5 +86: Time: 0.003 0.003 98.2 86: (ns/day) (hour/ns) -86: Performance: 138.562 0.173 +86: Performance: 446.873 0.054 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -202556,9 +202576,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.3 +86: Time: 0.004 0.004 99.1 86: (ns/day) (hour/ns) -86: Performance: 209.202 0.115 +86: Performance: 382.195 0.063 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 86: @@ -202626,9 +202646,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.2 +86: Time: 0.004 0.004 98.7 86: (ns/day) (hour/ns) -86: Performance: 218.036 0.110 +86: Performance: 370.006 0.065 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 86: @@ -202696,12 +202716,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.251 0.251 100.0 +86: Time: 0.004 0.004 99.1 86: (ns/day) (hour/ns) -86: Performance: 5.850 4.103 +86: Performance: 343.496 0.070 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (2414 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1711 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -202761,7 +202781,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.3 86: (ns/day) (hour/ns) -86: Performance: 182.856 0.131 +86: Performance: 180.055 0.133 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -202818,9 +202838,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 98.9 +86: Time: 0.004 0.004 98.2 86: (ns/day) (hour/ns) -86: Performance: 290.443 0.083 +86: Performance: 391.721 0.061 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -202879,9 +202899,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.0 +86: Time: 0.003 0.003 97.8 86: (ns/day) (hour/ns) -86: Performance: 280.027 0.086 +86: Performance: 423.700 0.057 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -202941,9 +202961,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.0 +86: Time: 0.004 0.004 99.1 86: (ns/day) (hour/ns) -86: Performance: 197.645 0.121 +86: Performance: 358.028 0.067 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 86: @@ -203003,9 +203023,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.007 98.9 +86: Time: 0.004 0.004 98.7 86: (ns/day) (hour/ns) -86: Performance: 225.160 0.107 +86: Performance: 362.260 0.066 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 86: @@ -203065,12 +203085,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.5 +86: Time: 0.004 0.004 99.1 86: (ns/day) (hour/ns) -86: Performance: 206.095 0.116 +86: Performance: 350.532 0.068 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (2521 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1744 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -203128,9 +203148,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.014 99.7 +86: Time: 0.005 0.005 98.8 86: (ns/day) (hour/ns) -86: Performance: 107.286 0.224 +86: Performance: 319.583 0.075 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -203187,9 +203207,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.006 99.1 +86: Time: 0.003 0.003 98.1 86: (ns/day) (hour/ns) -86: Performance: 266.715 0.090 +86: Performance: 426.221 0.056 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -203248,9 +203268,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 98.9 +86: Time: 0.003 0.003 98.1 86: (ns/day) (hour/ns) -86: Performance: 311.613 0.077 +86: Performance: 461.641 0.052 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -203310,9 +203330,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.2 +86: Time: 0.004 0.005 98.5 86: (ns/day) (hour/ns) -86: Performance: 221.875 0.108 +86: Performance: 325.200 0.074 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 86: @@ -203372,9 +203392,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.2 +86: Time: 0.004 0.004 98.4 86: (ns/day) (hour/ns) -86: Performance: 212.244 0.113 +86: Performance: 336.332 0.071 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 86: @@ -203434,12 +203454,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.3 +86: Time: 0.004 0.004 98.7 86: (ns/day) (hour/ns) -86: Performance: 196.856 0.122 +86: Performance: 367.665 0.065 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (2832 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1722 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -203493,9 +203513,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.014 99.7 +86: Time: 0.009 0.009 99.3 86: (ns/day) (hour/ns) -86: Performance: 107.455 0.223 +86: Performance: 171.227 0.140 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -203548,9 +203568,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 99.5 +86: Time: 0.003 0.003 98.5 86: (ns/day) (hour/ns) -86: Performance: 141.903 0.169 +86: Performance: 438.414 0.055 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -203613,9 +203633,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.2 +86: Time: 0.003 0.003 98.0 86: (ns/day) (hour/ns) -86: Performance: 284.672 0.084 +86: Performance: 433.845 0.055 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -203679,9 +203699,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.0 +86: Time: 0.005 0.005 99.0 86: (ns/day) (hour/ns) -86: Performance: 200.403 0.120 +86: Performance: 268.529 0.089 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 86: @@ -203745,9 +203765,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.2 +86: Time: 0.006 0.006 99.1 86: (ns/day) (hour/ns) -86: Performance: 217.966 0.110 +86: Performance: 257.163 0.093 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 86: @@ -203811,12 +203831,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.2 +86: Time: 0.004 0.004 99.2 86: (ns/day) (hour/ns) -86: Performance: 223.437 0.107 +86: Performance: 331.536 0.072 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (2804 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1739 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -203870,9 +203890,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.3 +86: Time: 0.008 0.008 99.3 86: (ns/day) (hour/ns) -86: Performance: 128.095 0.187 +86: Performance: 182.228 0.132 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -203925,9 +203945,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 98.9 +86: Time: 0.004 0.004 98.2 86: (ns/day) (hour/ns) -86: Performance: 269.528 0.089 +86: Performance: 397.278 0.060 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -203982,9 +204002,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.1 +86: Time: 0.003 0.004 98.2 86: (ns/day) (hour/ns) -86: Performance: 237.183 0.101 +86: Performance: 415.470 0.058 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -204040,9 +204060,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.2 +86: Time: 0.004 0.004 98.4 86: (ns/day) (hour/ns) -86: Performance: 202.119 0.119 +86: Performance: 335.143 0.072 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 86: @@ -204098,9 +204118,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.2 +86: Time: 0.004 0.004 98.7 86: (ns/day) (hour/ns) -86: Performance: 208.883 0.115 +86: Performance: 398.770 0.060 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 86: @@ -204156,12 +204176,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.2 +86: Time: 0.004 0.004 99.1 86: (ns/day) (hour/ns) -86: Performance: 213.236 0.113 +86: Performance: 376.380 0.064 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (2751 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1699 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -204215,9 +204235,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.2 +86: Time: 0.008 0.008 99.3 86: (ns/day) (hour/ns) -86: Performance: 165.545 0.145 +86: Performance: 191.174 0.126 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -204270,9 +204290,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.0 +86: Time: 0.003 0.003 98.9 86: (ns/day) (hour/ns) -86: Performance: 263.015 0.091 +86: Performance: 421.352 0.057 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -204327,9 +204347,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.0 +86: Time: 0.003 0.003 97.8 86: (ns/day) (hour/ns) -86: Performance: 280.358 0.086 +86: Performance: 472.656 0.051 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -204385,9 +204405,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.2 +86: Time: 0.004 0.004 98.8 86: (ns/day) (hour/ns) -86: Performance: 199.987 0.120 +86: Performance: 369.384 0.065 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 86: @@ -204443,9 +204463,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.016 0.016 99.6 +86: Time: 0.004 0.004 99.0 86: (ns/day) (hour/ns) -86: Performance: 93.126 0.258 +86: Performance: 338.587 0.071 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 86: @@ -204501,12 +204521,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.3 +86: Time: 0.005 0.005 99.2 86: (ns/day) (hour/ns) -86: Performance: 191.103 0.126 +86: Performance: 321.584 0.075 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (2685 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1705 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -204560,9 +204580,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.013 99.7 +86: Time: 0.005 0.005 99.2 86: (ns/day) (hour/ns) -86: Performance: 114.388 0.210 +86: Performance: 302.108 0.079 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -204615,9 +204635,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.1 +86: Time: 0.003 0.004 99.1 86: (ns/day) (hour/ns) -86: Performance: 283.741 0.085 +86: Performance: 418.206 0.057 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -204680,9 +204700,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.4 +86: Time: 0.003 0.003 98.3 86: (ns/day) (hour/ns) -86: Performance: 210.640 0.114 +86: Performance: 468.593 0.051 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -204746,9 +204766,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.6 +86: Time: 0.004 0.004 99.2 86: (ns/day) (hour/ns) -86: Performance: 201.788 0.119 +86: Performance: 371.344 0.065 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 86: @@ -204812,9 +204832,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.008 99.2 +86: Time: 0.005 0.005 99.3 86: (ns/day) (hour/ns) -86: Performance: 195.227 0.123 +86: Performance: 315.168 0.076 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 86: @@ -204878,12 +204898,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.5 +86: Time: 0.004 0.004 98.7 86: (ns/day) (hour/ns) -86: Performance: 175.381 0.137 +86: Performance: 354.567 0.068 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (2731 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1705 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -204937,9 +204957,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.3 +86: Time: 0.011 0.011 99.6 86: (ns/day) (hour/ns) -86: Performance: 187.286 0.128 +86: Performance: 135.172 0.178 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -204992,9 +205012,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.2 +86: Time: 0.004 0.005 98.7 86: (ns/day) (hour/ns) -86: Performance: 229.010 0.105 +86: Performance: 326.372 0.074 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -205049,9 +205069,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.1 +86: Time: 0.004 0.004 99.2 86: (ns/day) (hour/ns) -86: Performance: 285.015 0.084 +86: Performance: 374.892 0.064 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -205107,9 +205127,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.2 +86: Time: 0.006 0.006 99.5 86: (ns/day) (hour/ns) -86: Performance: 202.518 0.119 +86: Performance: 252.132 0.095 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 86: @@ -205165,9 +205185,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.3 +86: Time: 0.006 0.006 99.2 86: (ns/day) (hour/ns) -86: Performance: 180.335 0.133 +86: Performance: 248.551 0.097 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 86: @@ -205223,12 +205243,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.1 +86: Time: 0.005 0.005 99.3 86: (ns/day) (hour/ns) -86: Performance: 198.383 0.121 +86: Performance: 302.390 0.079 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (2737 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1713 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -205282,9 +205302,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.4 +86: Time: 0.008 0.008 99.5 86: (ns/day) (hour/ns) -86: Performance: 173.582 0.138 +86: Performance: 188.484 0.127 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -205337,9 +205357,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.1 +86: Time: 0.004 0.004 98.8 86: (ns/day) (hour/ns) -86: Performance: 269.681 0.089 +86: Performance: 399.390 0.060 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -205394,9 +205414,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.1 +86: Time: 0.004 0.004 99.2 86: (ns/day) (hour/ns) -86: Performance: 254.928 0.094 +86: Performance: 392.070 0.061 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -205452,9 +205472,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.4 +86: Time: 0.004 0.004 98.9 86: (ns/day) (hour/ns) -86: Performance: 189.236 0.127 +86: Performance: 331.696 0.072 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 86: @@ -205510,9 +205530,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.4 +86: Time: 0.004 0.004 99.2 86: (ns/day) (hour/ns) -86: Performance: 199.340 0.120 +86: Performance: 351.773 0.068 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 86: @@ -205568,12 +205588,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 98.8 +86: Time: 0.004 0.004 99.2 86: (ns/day) (hour/ns) -86: Performance: 199.191 0.120 +86: Performance: 339.352 0.071 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (2770 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1704 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -205631,9 +205651,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.016 0.016 99.7 +86: Time: 0.008 0.008 99.7 86: (ns/day) (hour/ns) -86: Performance: 90.633 0.265 +86: Performance: 193.389 0.124 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -205690,9 +205710,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.5 +86: Time: 0.007 0.007 99.4 86: (ns/day) (hour/ns) -86: Performance: 170.933 0.140 +86: Performance: 217.389 0.110 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -205759,9 +205779,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.7 +86: Time: 0.005 0.005 99.5 86: (ns/day) (hour/ns) -86: Performance: 192.044 0.125 +86: Performance: 314.140 0.076 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -205829,9 +205849,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.6 +86: Time: 0.006 0.006 99.6 86: (ns/day) (hour/ns) -86: Performance: 162.592 0.148 +86: Performance: 253.616 0.095 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 86: @@ -205899,9 +205919,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.717 0.717 100.0 +86: Time: 0.006 0.006 99.7 86: (ns/day) (hour/ns) -86: Performance: 2.049 11.715 +86: Performance: 240.395 0.100 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 86: @@ -205969,12 +205989,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.009 99.6 +86: Time: 0.005 0.005 99.6 86: (ns/day) (hour/ns) -86: Performance: 172.199 0.139 +86: Performance: 276.719 0.087 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (3381 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1717 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -206032,9 +206052,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 1.059 1.059 100.0 +86: Time: 0.005 0.005 99.5 86: (ns/day) (hour/ns) -86: Performance: 1.387 17.306 +86: Performance: 293.781 0.082 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -206091,9 +206111,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.072 0.072 99.9 +86: Time: 0.004 0.004 99.3 86: (ns/day) (hour/ns) -86: Performance: 20.360 1.179 +86: Performance: 350.971 0.068 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -206152,9 +206172,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.577 0.577 100.0 +86: Time: 0.004 0.004 99.5 86: (ns/day) (hour/ns) -86: Performance: 2.546 9.426 +86: Performance: 366.986 0.065 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -206214,9 +206234,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.888 0.888 100.0 +86: Time: 0.006 0.006 99.6 86: (ns/day) (hour/ns) -86: Performance: 1.653 14.516 +86: Performance: 259.623 0.092 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 86: @@ -206276,9 +206296,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.7 +86: Time: 0.005 0.005 99.6 86: (ns/day) (hour/ns) -86: Performance: 138.758 0.173 +86: Performance: 280.806 0.085 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 86: @@ -206338,12 +206358,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 99.8 +86: Time: 0.006 0.006 99.5 86: (ns/day) (hour/ns) -86: Performance: 151.076 0.159 +86: Performance: 257.561 0.093 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (5742 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1711 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -206397,9 +206417,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.841 0.841 100.0 +86: Time: 0.010 0.010 99.6 86: (ns/day) (hour/ns) -86: Performance: 1.746 13.743 +86: Performance: 152.959 0.157 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -206452,9 +206472,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.559 0.559 100.0 +86: Time: 0.005 0.005 99.3 86: (ns/day) (hour/ns) -86: Performance: 2.627 9.135 +86: Performance: 307.753 0.078 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -206517,9 +206537,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 1.144 1.144 100.0 +86: Time: 0.004 0.004 99.4 86: (ns/day) (hour/ns) -86: Performance: 1.284 18.697 +86: Performance: 347.134 0.069 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -206583,9 +206603,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 1.180 1.180 100.0 +86: Time: 0.005 0.005 99.5 86: (ns/day) (hour/ns) -86: Performance: 1.245 19.276 +86: Performance: 286.486 0.084 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 86: @@ -206649,9 +206669,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 1.474 1.474 100.0 +86: Time: 0.005 0.005 99.3 86: (ns/day) (hour/ns) -86: Performance: 0.996 24.089 +86: Performance: 290.731 0.083 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 86: @@ -206715,12 +206735,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.884 0.885 100.0 +86: Time: 0.005 0.005 99.5 86: (ns/day) (hour/ns) -86: Performance: 1.661 14.453 +86: Performance: 294.779 0.081 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (10474 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1776 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -206774,9 +206794,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.021 0.021 99.7 +86: Time: 0.008 0.008 99.7 86: (ns/day) (hour/ns) -86: Performance: 71.410 0.336 +86: Performance: 173.221 0.139 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -206829,9 +206849,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 99.1 +86: Time: 0.005 0.005 99.4 86: (ns/day) (hour/ns) -86: Performance: 151.885 0.158 +86: Performance: 305.358 0.079 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -206886,9 +206906,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.118 0.118 99.9 +86: Time: 0.004 0.004 99.4 86: (ns/day) (hour/ns) -86: Performance: 12.439 1.929 +86: Performance: 335.508 0.072 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -206944,9 +206964,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.039 0.039 99.8 +86: Time: 0.006 0.006 99.5 86: (ns/day) (hour/ns) -86: Performance: 37.536 0.639 +86: Performance: 261.441 0.092 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 86: @@ -207002,9 +207022,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.5 +86: Time: 0.006 0.006 99.4 86: (ns/day) (hour/ns) -86: Performance: 118.951 0.202 +86: Performance: 261.164 0.092 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 86: @@ -207060,18 +207080,18 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.036 0.036 99.8 +86: Time: 0.006 0.006 99.4 86: (ns/day) (hour/ns) -86: Performance: 41.177 0.583 +86: Performance: 247.274 0.097 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (3578 ms) -86: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (47426 ms total) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1735 ms) +86: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (22388 ms total) 86: 86: [----------] Global test environment tear-down -86: [==========] 13 tests from 1 test suite ran. (47452 ms total) +86: [==========] 13 tests from 1 test suite ran. (22408 ms total) 86: [ PASSED ] 13 tests. -86/92 Test #86: MdrunCoordinationConstraintsTests1Rank .... Passed 47.47 sec +86/92 Test #86: MdrunCoordinationConstraintsTests1Rank .... Passed 22.42 sec test 87 Start 87: MdrunCoordinationConstraintsTests2Ranks @@ -207143,18 +207163,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.6%. -87: The balanceable part of the MD step is 48%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. +87: Average load imbalance: 1.7%. +87: The balanceable part of the MD step is 50%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.9%. 87: 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 41 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.017 0.009 197.8 +87: Time: 0.010 0.005 196.9 87: (ns/day) (hour/ns) -87: Performance: 167.267 0.143 +87: Performance: 293.921 0.082 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -207216,18 +207236,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 4.2%. -87: The balanceable part of the MD step is 43%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.8%. +87: Average load imbalance: 1.1%. +87: The balanceable part of the MD step is 47%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 41 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.299 0.650 200.0 +87: Time: 0.008 0.004 196.7 87: (ns/day) (hour/ns) -87: Performance: 2.261 10.614 +87: Performance: 345.994 0.069 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -207298,19 +207318,19 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 7.4%. -87: The balanceable part of the MD step is 36%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 2.7%. +87: DLB was off during the run due to low measured imbalance. +87: Average load imbalance: 4.1%. +87: The balanceable part of the MD step is 39%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.6%. 87: 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 41 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.037 0.019 198.6 +87: Time: 0.007 0.003 195.9 87: (ns/day) (hour/ns) -87: Performance: 78.387 0.306 +87: Performance: 436.334 0.055 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -207382,19 +207402,19 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 6.3%. -87: The balanceable part of the MD step is 34%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 2.1%. +87: DLB was off during the run due to low measured imbalance. +87: Average load imbalance: 2.2%. +87: The balanceable part of the MD step is 36%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 43 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.020 0.010 199.1 +87: Time: 0.009 0.005 196.3 87: (ns/day) (hour/ns) -87: Performance: 144.386 0.166 +87: Performance: 325.329 0.074 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 87: @@ -207466,19 +207486,19 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 8.3%. +87: DLB was off during the run due to low measured imbalance. +87: Average load imbalance: 2.1%. 87: The balanceable part of the MD step is 36%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 3.0%. +87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 42 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 198.4 +87: Time: 0.008 0.004 195.7 87: (ns/day) (hour/ns) -87: Performance: 158.081 0.152 +87: Performance: 367.753 0.065 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 87: @@ -207551,21 +207571,21 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.5%. -87: The balanceable part of the MD step is 37%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.3%. +87: Average load imbalance: 1.7%. +87: The balanceable part of the MD step is 38%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 42 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.362 0.181 199.9 +87: Time: 0.009 0.004 197.1 87: (ns/day) (hour/ns) -87: Performance: 8.113 2.958 +87: Performance: 333.320 0.072 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (4036 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1715 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -207628,18 +207648,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.9%. -87: The balanceable part of the MD step is 56%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.0%. +87: Average load imbalance: 1.5%. +87: The balanceable part of the MD step is 52%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.043 0.021 199.0 +87: Time: 0.018 0.009 198.2 87: (ns/day) (hour/ns) -87: Performance: 68.616 0.350 +87: Performance: 164.344 0.146 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -207700,19 +207720,19 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 4.5%. -87: The balanceable part of the MD step is 45%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 2.0%. +87: DLB was off during the run due to low measured imbalance. +87: Average load imbalance: 1.4%. +87: The balanceable part of the MD step is 46%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 40 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.019 0.009 197.6 +87: Time: 0.007 0.004 194.7 87: (ns/day) (hour/ns) -87: Performance: 155.722 0.154 +87: Performance: 389.344 0.062 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -207775,19 +207795,19 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 5.0%. -87: The balanceable part of the MD step is 42%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 2.1%. +87: DLB was off during the run due to low measured imbalance. +87: Average load imbalance: 2.2%. +87: The balanceable part of the MD step is 41%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.9%. 87: 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 42 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 197.8 +87: Time: 0.008 0.004 196.3 87: (ns/day) (hour/ns) -87: Performance: 158.719 0.151 +87: Performance: 359.995 0.067 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -207851,19 +207871,19 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 5.3%. -87: The balanceable part of the MD step is 42%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 2.3%. +87: DLB was off during the run due to low measured imbalance. +87: Average load imbalance: 2.9%. +87: The balanceable part of the MD step is 39%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.1%. 87: 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 43 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.030 0.015 198.5 +87: Time: 0.009 0.005 195.6 87: (ns/day) (hour/ns) -87: Performance: 98.643 0.243 +87: Performance: 315.855 0.076 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 87: @@ -207928,18 +207948,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 4.4%. +87: Average load imbalance: 4.7%. 87: The balanceable part of the MD step is 37%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.6%. +87: Part of the total run time spent waiting due to load imbalance: 1.7%. 87: 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 43 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.017 0.009 198.4 +87: Time: 0.010 0.005 196.9 87: (ns/day) (hour/ns) -87: Performance: 172.392 0.139 +87: Performance: 284.173 0.084 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 87: @@ -208004,21 +208024,21 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 4.4%. -87: The balanceable part of the MD step is 39%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.7%. +87: Average load imbalance: 3.2%. +87: The balanceable part of the MD step is 41%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.3%. 87: 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 43 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.062 0.031 199.3 +87: Time: 0.009 0.005 195.9 87: (ns/day) (hour/ns) -87: Performance: 47.109 0.509 +87: Performance: 316.244 0.076 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (3235 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1742 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -208081,18 +208101,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.3%. -87: The balanceable part of the MD step is 51%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.6%. +87: Average load imbalance: 0.3%. +87: The balanceable part of the MD step is 55%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.1%. 87: 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 44 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.030 0.015 198.5 +87: Time: 0.016 0.008 197.8 87: (ns/day) (hour/ns) -87: Performance: 96.262 0.249 +87: Performance: 177.337 0.135 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -208153,19 +208173,19 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 6.3%. -87: The balanceable part of the MD step is 44%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 2.8%. +87: DLB was off during the run due to low measured imbalance. +87: Average load imbalance: 1.6%. +87: The balanceable part of the MD step is 45%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.7%. 87: 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 42 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 197.5 +87: Time: 0.010 0.005 196.4 87: (ns/day) (hour/ns) -87: Performance: 184.239 0.130 +87: Performance: 275.691 0.087 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -208229,18 +208249,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.4%. -87: The balanceable part of the MD step is 41%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.0%. +87: Average load imbalance: 3.3%. +87: The balanceable part of the MD step is 39%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.3%. 87: 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 41 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.017 0.009 197.8 +87: Time: 0.008 0.004 195.0 87: (ns/day) (hour/ns) -87: Performance: 167.180 0.144 +87: Performance: 374.629 0.064 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -208305,18 +208325,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.8%. -87: The balanceable part of the MD step is 39%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.5%. +87: Average load imbalance: 3.0%. +87: The balanceable part of the MD step is 38%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.1%. 87: 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 43 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.019 0.010 198.3 +87: Time: 0.009 0.005 196.2 87: (ns/day) (hour/ns) -87: Performance: 150.875 0.159 +87: Performance: 306.680 0.078 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 87: @@ -208380,19 +208400,19 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.8%. -87: The balanceable part of the MD step is 45%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.3%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 6.6%. +87: The balanceable part of the MD step is 40%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.6%. 87: 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 41 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.090 0.045 199.5 +87: Time: 0.008 0.004 195.0 87: (ns/day) (hour/ns) -87: Performance: 32.434 0.740 +87: Performance: 366.593 0.065 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 87: @@ -208457,21 +208477,21 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.9%. -87: The balanceable part of the MD step is 42%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. +87: Average load imbalance: 2.9%. +87: The balanceable part of the MD step is 38%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.1%. 87: 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 43 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.020 0.010 197.3 +87: Time: 0.009 0.005 196.6 87: (ns/day) (hour/ns) -87: Performance: 147.628 0.163 +87: Performance: 309.508 0.078 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (3269 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1720 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -208528,9 +208548,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.042 0.021 199.0 +87: Time: 0.014 0.007 197.6 87: (ns/day) (hour/ns) -87: Performance: 69.116 0.347 +87: Performance: 213.033 0.113 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -208586,9 +208606,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.365 0.683 200.0 +87: Time: 0.008 0.004 195.9 87: (ns/day) (hour/ns) -87: Performance: 2.151 11.157 +87: Performance: 367.336 0.065 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -208654,9 +208674,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 2.777 1.389 200.0 +87: Time: 0.008 0.004 195.7 87: (ns/day) (hour/ns) -87: Performance: 1.058 22.691 +87: Performance: 339.025 0.071 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -208723,9 +208743,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.026 0.013 198.4 +87: Time: 0.009 0.005 195.8 87: (ns/day) (hour/ns) -87: Performance: 113.372 0.212 +87: Performance: 320.380 0.075 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 87: @@ -208792,9 +208812,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.030 0.015 198.7 +87: Time: 0.009 0.004 195.2 87: (ns/day) (hour/ns) -87: Performance: 97.087 0.247 +87: Performance: 335.709 0.071 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 87: @@ -208861,12 +208881,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.124 0.062 199.6 +87: Time: 0.009 0.005 197.5 87: (ns/day) (hour/ns) -87: Performance: 23.727 1.011 +87: Performance: 324.960 0.074 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (7143 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1727 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -208923,9 +208943,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.025 0.013 198.6 +87: Time: 0.017 0.009 197.7 87: (ns/day) (hour/ns) -87: Performance: 115.216 0.208 +87: Performance: 171.071 0.140 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -208981,9 +209001,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.008 197.9 +87: Time: 0.008 0.004 196.0 87: (ns/day) (hour/ns) -87: Performance: 191.680 0.125 +87: Performance: 347.487 0.069 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -209041,9 +209061,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.467 0.234 199.9 +87: Time: 0.008 0.004 195.1 87: (ns/day) (hour/ns) -87: Performance: 6.287 3.817 +87: Performance: 358.863 0.067 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -209102,9 +209122,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.029 0.015 198.8 +87: Time: 0.010 0.005 197.9 87: (ns/day) (hour/ns) -87: Performance: 99.449 0.241 +87: Performance: 289.013 0.083 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 87: @@ -209163,9 +209183,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.022 0.011 198.1 +87: Time: 0.009 0.005 196.0 87: (ns/day) (hour/ns) -87: Performance: 132.933 0.181 +87: Performance: 307.108 0.078 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 87: @@ -209224,12 +209244,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.024 0.012 198.4 +87: Time: 0.009 0.005 196.9 87: (ns/day) (hour/ns) -87: Performance: 122.431 0.196 +87: Performance: 318.632 0.075 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (4949 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1727 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -209286,9 +209306,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.257 0.129 199.8 +87: Time: 0.019 0.009 198.2 87: (ns/day) (hour/ns) -87: Performance: 11.423 2.101 +87: Performance: 157.012 0.153 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -209344,9 +209364,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.026 0.013 198.8 +87: Time: 0.007 0.004 196.8 87: (ns/day) (hour/ns) -87: Performance: 112.939 0.213 +87: Performance: 393.963 0.061 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -209404,9 +209424,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.143 0.072 199.7 +87: Time: 0.008 0.004 195.4 87: (ns/day) (hour/ns) -87: Performance: 20.462 1.173 +87: Performance: 366.691 0.065 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -209465,9 +209485,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 4.871 2.435 200.0 +87: Time: 0.010 0.005 196.6 87: (ns/day) (hour/ns) -87: Performance: 0.603 39.796 +87: Performance: 300.414 0.080 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 87: @@ -209526,9 +209546,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 3.307 1.978 167.2 +87: Time: 0.009 0.004 197.5 87: (ns/day) (hour/ns) -87: Performance: 0.742 32.326 +87: Performance: 338.829 0.071 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 87: @@ -209587,12 +209607,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 2.846 1.423 200.0 +87: Time: 0.008 0.004 196.6 87: (ns/day) (hour/ns) -87: Performance: 1.032 23.256 +87: Performance: 362.964 0.066 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (10936 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1733 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -209649,9 +209669,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.724 0.862 200.0 +87: Time: 0.008 0.004 196.3 87: (ns/day) (hour/ns) -87: Performance: 1.704 14.086 +87: Performance: 342.246 0.070 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -209707,9 +209727,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.393 0.697 200.0 +87: Time: 0.008 0.004 195.8 87: (ns/day) (hour/ns) -87: Performance: 2.108 11.387 +87: Performance: 348.233 0.069 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -209775,9 +209795,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 4.345 2.173 200.0 +87: Time: 0.008 0.004 195.5 87: (ns/day) (hour/ns) -87: Performance: 0.676 35.501 +87: Performance: 358.039 0.067 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -209844,9 +209864,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 4.280 2.140 200.0 +87: Time: 0.008 0.004 194.5 87: (ns/day) (hour/ns) -87: Performance: 0.686 34.970 +87: Performance: 369.650 0.065 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 87: @@ -209913,9 +209933,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 3.650 1.825 200.0 +87: Time: 0.008 0.004 196.7 87: (ns/day) (hour/ns) -87: Performance: 0.805 29.823 +87: Performance: 346.149 0.069 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 87: @@ -209982,12 +210002,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.032 0.016 198.8 +87: Time: 0.008 0.004 195.4 87: (ns/day) (hour/ns) -87: Performance: 91.339 0.263 +87: Performance: 344.861 0.070 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (12166 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1706 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -210044,9 +210064,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.022 0.011 197.9 +87: Time: 0.016 0.008 198.1 87: (ns/day) (hour/ns) -87: Performance: 135.043 0.178 +87: Performance: 180.729 0.133 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -210102,9 +210122,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 194.7 +87: Time: 0.008 0.004 196.7 87: (ns/day) (hour/ns) -87: Performance: 176.415 0.136 +87: Performance: 363.029 0.066 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -210162,9 +210182,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.076 0.038 199.5 +87: Time: 0.007 0.004 197.3 87: (ns/day) (hour/ns) -87: Performance: 38.648 0.621 +87: Performance: 391.783 0.061 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -210223,9 +210243,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.019 0.009 198.0 +87: Time: 0.010 0.005 197.3 87: (ns/day) (hour/ns) -87: Performance: 156.218 0.154 +87: Performance: 291.095 0.082 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 87: @@ -210284,9 +210304,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.732 0.866 200.0 +87: Time: 0.009 0.005 196.5 87: (ns/day) (hour/ns) -87: Performance: 1.696 14.152 +87: Performance: 307.024 0.078 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 87: @@ -210345,12 +210365,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.137 0.069 199.7 +87: Time: 0.009 0.005 196.9 87: (ns/day) (hour/ns) -87: Performance: 21.348 1.124 +87: Performance: 324.174 0.074 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (3655 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1737 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -210407,9 +210427,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.661 0.831 200.0 +87: Time: 0.018 0.009 198.2 87: (ns/day) (hour/ns) -87: Performance: 1.768 13.576 +87: Performance: 164.823 0.146 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -210465,9 +210485,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 196.9 +87: Time: 0.008 0.004 195.9 87: (ns/day) (hour/ns) -87: Performance: 243.863 0.098 +87: Performance: 376.852 0.064 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -210525,9 +210545,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.007 197.6 +87: Time: 0.008 0.004 196.2 87: (ns/day) (hour/ns) -87: Performance: 198.880 0.121 +87: Performance: 356.671 0.067 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -210586,9 +210606,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 197.9 +87: Time: 0.009 0.005 197.0 87: (ns/day) (hour/ns) -87: Performance: 163.033 0.147 +87: Performance: 309.632 0.078 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 87: @@ -210647,9 +210667,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 197.5 +87: Time: 0.009 0.004 196.3 87: (ns/day) (hour/ns) -87: Performance: 157.707 0.152 +87: Performance: 338.021 0.071 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 87: @@ -210708,12 +210728,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 197.4 +87: Time: 0.009 0.004 196.0 87: (ns/day) (hour/ns) -87: Performance: 179.714 0.134 +87: Performance: 327.822 0.073 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (3593 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1741 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -210776,15 +210796,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.7%. -87: The balanceable part of the MD step is 57%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.4%. +87: Average load imbalance: 1.4%. +87: The balanceable part of the MD step is 56%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.024 0.012 197.6 +87: Time: 0.018 0.009 197.4 87: (ns/day) (hour/ns) -87: Performance: 122.562 0.196 +87: Performance: 165.254 0.145 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -210846,15 +210866,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.8%. -87: The balanceable part of the MD step is 54%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.4%. +87: Average load imbalance: 2.9%. +87: The balanceable part of the MD step is 60%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.7%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 196.7 +87: Time: 0.013 0.006 197.0 87: (ns/day) (hour/ns) -87: Performance: 162.785 0.147 +87: Performance: 228.568 0.105 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -210926,15 +210946,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.7%. +87: Average load imbalance: 2.0%. 87: The balanceable part of the MD step is 48%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.3%. +87: Part of the total run time spent waiting due to load imbalance: 0.9%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 196.1 +87: Time: 0.012 0.006 195.6 87: (ns/day) (hour/ns) -87: Performance: 182.734 0.131 +87: Performance: 244.206 0.098 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -211007,15 +211027,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.5%. +87: Average load imbalance: 2.4%. 87: The balanceable part of the MD step is 48%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.7%. +87: Part of the total run time spent waiting due to load imbalance: 1.1%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.064 0.032 199.0 +87: Time: 0.011 0.006 195.9 87: (ns/day) (hour/ns) -87: Performance: 45.428 0.528 +87: Performance: 252.158 0.095 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 87: @@ -211088,15 +211108,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.7%. -87: The balanceable part of the MD step is 45%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. +87: Average load imbalance: 2.5%. +87: The balanceable part of the MD step is 47%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.2%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.142 0.071 199.5 +87: Time: 0.010 0.005 193.9 87: (ns/day) (hour/ns) -87: Performance: 20.661 1.162 +87: Performance: 275.642 0.087 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 87: @@ -211168,19 +211188,19 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.7%. -87: The balanceable part of the MD step is 40%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.1%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 4.3%. +87: The balanceable part of the MD step is 47%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.0%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.023 0.011 197.2 +87: Time: 0.012 0.006 195.9 87: (ns/day) (hour/ns) -87: Performance: 127.864 0.188 +87: Performance: 241.511 0.099 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (2223 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1716 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -211243,15 +211263,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.7%. -87: The balanceable part of the MD step is 57%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.4%. +87: Average load imbalance: 1.6%. +87: The balanceable part of the MD step is 60%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.039 0.020 198.4 +87: Time: 0.019 0.009 197.2 87: (ns/day) (hour/ns) -87: Performance: 75.153 0.319 +87: Performance: 155.181 0.155 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -211313,15 +211333,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.0%. -87: The balanceable part of the MD step is 54%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.5%. +87: Average load imbalance: 1.9%. +87: The balanceable part of the MD step is 56%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.1%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.738 0.369 199.9 +87: Time: 0.009 0.005 194.9 87: (ns/day) (hour/ns) -87: Performance: 3.977 6.035 +87: Performance: 305.949 0.078 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -211385,15 +211405,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.0%. +87: Average load imbalance: 2.3%. 87: The balanceable part of the MD step is 52%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.0%. +87: Part of the total run time spent waiting due to load imbalance: 1.2%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 196.7 +87: Time: 0.009 0.005 194.5 87: (ns/day) (hour/ns) -87: Performance: 161.936 0.148 +87: Performance: 308.276 0.078 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -211458,15 +211478,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.5%. -87: The balanceable part of the MD step is 46%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.1%. +87: Average load imbalance: 3.3%. +87: The balanceable part of the MD step is 51%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.7%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.020 0.010 196.6 +87: Time: 0.011 0.006 195.5 87: (ns/day) (hour/ns) -87: Performance: 142.154 0.169 +87: Performance: 253.846 0.095 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 87: @@ -211531,15 +211551,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.5%. -87: The balanceable part of the MD step is 46%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.1%. +87: Average load imbalance: 3.1%. +87: The balanceable part of the MD step is 51%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.6%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.058 0.029 198.7 +87: Time: 0.012 0.006 195.8 87: (ns/day) (hour/ns) -87: Performance: 49.973 0.480 +87: Performance: 236.455 0.101 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 87: @@ -211604,18 +211624,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.0%. -87: The balanceable part of the MD step is 49%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.5%. +87: Average load imbalance: 2.6%. +87: The balanceable part of the MD step is 51%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.3%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.038 0.019 198.6 +87: Time: 0.011 0.006 195.5 87: (ns/day) (hour/ns) -87: Performance: 77.386 0.310 +87: Performance: 258.355 0.093 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (2500 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1697 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -211672,9 +211692,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.025 0.013 197.9 +87: Time: 0.012 0.006 195.8 87: (ns/day) (hour/ns) -87: Performance: 115.789 0.207 +87: Performance: 245.506 0.098 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -211730,9 +211750,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.020 0.010 196.8 +87: Time: 0.010 0.005 193.9 87: (ns/day) (hour/ns) -87: Performance: 145.913 0.164 +87: Performance: 297.326 0.081 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -211798,9 +211818,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.017 0.009 196.7 +87: Time: 0.009 0.005 195.6 87: (ns/day) (hour/ns) -87: Performance: 168.779 0.142 +87: Performance: 315.685 0.076 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -211867,9 +211887,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.022 0.011 197.4 +87: Time: 0.011 0.006 195.7 87: (ns/day) (hour/ns) -87: Performance: 130.105 0.184 +87: Performance: 256.857 0.093 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 87: @@ -211936,9 +211956,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.019 0.010 198.0 +87: Time: 0.010 0.005 194.4 87: (ns/day) (hour/ns) -87: Performance: 150.722 0.159 +87: Performance: 289.108 0.083 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 87: @@ -212005,12 +212025,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.024 0.012 197.0 +87: Time: 0.010 0.005 194.6 87: (ns/day) (hour/ns) -87: Performance: 119.438 0.201 +87: Performance: 276.930 0.087 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1992 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1698 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -212067,9 +212087,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.027 0.014 197.9 +87: Time: 0.018 0.009 196.9 87: (ns/day) (hour/ns) -87: Performance: 106.868 0.225 +87: Performance: 163.676 0.147 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -212125,9 +212145,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 196.1 +87: Time: 0.010 0.005 194.3 87: (ns/day) (hour/ns) -87: Performance: 200.501 0.120 +87: Performance: 281.653 0.085 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -212185,9 +212205,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 196.1 +87: Time: 0.009 0.005 194.2 87: (ns/day) (hour/ns) -87: Performance: 184.908 0.130 +87: Performance: 311.125 0.077 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -212246,9 +212266,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 195.8 +87: Time: 0.011 0.006 194.7 87: (ns/day) (hour/ns) -87: Performance: 178.485 0.134 +87: Performance: 257.163 0.093 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 87: @@ -212307,9 +212327,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.025 0.012 197.6 +87: Time: 0.010 0.005 194.5 87: (ns/day) (hour/ns) -87: Performance: 117.574 0.204 +87: Performance: 291.571 0.082 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 87: @@ -212368,18 +212388,18 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.109 0.555 199.9 +87: Time: 0.010 0.005 194.6 87: (ns/day) (hour/ns) -87: Performance: 2.647 9.066 +87: Performance: 286.193 0.084 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (2594 ms) -87: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (62298 ms total) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1712 ms) +87: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (22376 ms total) 87: 87: [----------] Global test environment tear-down -87: [==========] 13 tests from 1 test suite ran. (62334 ms total) +87: [==========] 13 tests from 1 test suite ran. (22398 ms total) 87: [ PASSED ] 13 tests. -87/92 Test #87: MdrunCoordinationConstraintsTests2Ranks ... Passed 62.35 sec +87/92 Test #87: MdrunCoordinationConstraintsTests2Ranks ... Passed 22.41 sec test 88 Start 88: MdrunFEPTests @@ -212447,9 +212467,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.032 0.016 199.6 +88: Time: 0.018 0.009 199.4 88: (ns/day) (hour/ns) -88: Performance: 92.347 0.260 +88: Performance: 158.553 0.151 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_ContinuationPreservesExpandedEnsembleState.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 88: Overriding nsteps with value passed on the command line: 8 steps, 0.008 ps @@ -212470,10 +212490,10 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.025 0.012 198.9 +88: Time: 0.016 0.008 198.7 88: (ns/day) (hour/ns) -88: Performance: 62.907 0.382 -88: [ OK ] ExpandedEnsembleTest.ContinuationPreservesExpandedEnsembleState (61 ms) +88: Performance: 95.878 0.250 +88: [ OK ] ExpandedEnsembleTest.ContinuationPreservesExpandedEnsembleState (49 ms) 88: [ RUN ] ExpandedEnsembleTest.WeightEquilibrationReported 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_WeightEquilibrationReported_input.mdp]: @@ -212532,11 +212552,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.023 0.011 199.5 +88: Time: 0.011 0.006 199.2 88: (ns/day) (hour/ns) -88: Performance: 15.299 1.569 -88: [ OK ] ExpandedEnsembleTest.WeightEquilibrationReported (28 ms) -88: [----------] 2 tests from ExpandedEnsembleTest (90 ms total) +88: Performance: 30.785 0.780 +88: [ OK ] ExpandedEnsembleTest.WeightEquilibrationReported (21 ms) +88: [----------] 2 tests from ExpandedEnsembleTest (71 ms total) 88: 88: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_d @@ -212584,7 +212604,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -269886721 +88: Setting the LD random seed to -18876425 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -212625,13 +212645,13 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.082 0.041 199.5 +88: Time: 0.071 0.036 199.7 88: (ns/day) (hour/ns) -88: Performance: 43.951 0.546 +88: Performance: 50.783 0.473 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 trr version: GMX_trn_file (double precision) 88: -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_d (253 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_d (242 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp, line 148]: @@ -212677,7 +212697,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -704549 +88: Setting the LD random seed to -1619353913 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -212718,12 +212738,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.079 0.040 199.6 +88: Time: 0.068 0.034 199.7 88: (ns/day) (hour/ns) -88: Performance: 45.693 0.525 +88: Performance: 53.346 0.450 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_d (131 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_d (122 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp, line 147]: @@ -212777,7 +212797,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -303841441 +88: Setting the LD random seed to -5783579 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -212818,12 +212838,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.078 0.039 199.6 +88: Time: 0.047 0.023 199.6 88: (ns/day) (hour/ns) -88: Performance: 46.689 0.514 +88: Performance: 77.797 0.308 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_d (130 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_d (110 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/grompp.mdp, line 147]: @@ -212862,7 +212882,7 @@ 88: neutralize your system with counter ions, possibly in combination with a 88: physiological salt concentration. 88: -88: Setting the LD random seed to -155455489 +88: Setting the LD random seed to 1031273146 88: 88: Generated 171 of the 171 non-bonded parameter combinations 88: @@ -212949,12 +212969,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.066 0.033 199.5 +88: Time: 0.058 0.029 199.7 88: (ns/day) (hour/ns) -88: Performance: 54.742 0.438 +88: Performance: 62.810 0.382 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_d (204 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_d (197 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp, line 147]: @@ -212993,7 +213013,7 @@ 88: neutralize your system with counter ions, possibly in combination with a 88: physiological salt concentration. 88: -88: Setting the LD random seed to -1208057899 +88: Setting the LD random seed to -1107428356 88: 88: Generated 190 of the 190 non-bonded parameter combinations 88: @@ -213084,12 +213104,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.062 0.031 199.7 +88: Time: 0.054 0.027 199.6 88: (ns/day) (hour/ns) -88: Performance: 58.288 0.412 +88: Performance: 66.878 0.359 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_d (52 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_d (45 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp, line 171]: @@ -213140,7 +213160,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 100 steps, 0.1 ps. -88: Setting the LD random seed to -94903303 +88: Setting the LD random seed to -570631203 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -213181,11 +213201,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.310 0.155 199.9 +88: Time: 0.297 0.148 200.0 88: (ns/day) (hour/ns) -88: Performance: 56.299 0.426 +88: Performance: 58.782 0.408 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_d_energy.edr as double precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_d (248 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_d (238 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_d 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/relative/grompp.mdp]: @@ -213286,7 +213306,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -1249935821 +88: Setting the LD random seed to -279596 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -213325,12 +213345,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.122 0.061 199.8 +88: Time: 0.114 0.057 199.8 88: (ns/day) (hour/ns) -88: Performance: 29.657 0.809 +88: Performance: 31.927 0.752 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_d (151 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_d (144 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_d 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]: @@ -213437,7 +213457,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -9061378 +88: Setting the LD random seed to -682688610 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -213476,12 +213496,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.127 0.064 199.8 +88: Time: 0.113 0.057 199.8 88: (ns/day) (hour/ns) -88: Performance: 28.548 0.841 +88: Performance: 32.026 0.749 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_d (155 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_d (144 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_d 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/restraints/grompp.mdp]: @@ -213522,7 +213542,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -696256555 +88: Setting the LD random seed to -136318088 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -213561,12 +213581,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.047 0.024 199.5 +88: Time: 0.030 0.015 199.4 88: (ns/day) (hour/ns) -88: Performance: 77.198 0.311 +88: Performance: 118.879 0.202 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_d (111 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_d (100 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_d 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/simtemp/grompp.mdp]: @@ -213605,12 +213625,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.023 0.011 198.9 +88: Time: 0.022 0.011 198.9 88: (ns/day) (hour/ns) -88: Performance: 158.264 0.152 +88: Performance: 164.348 0.146 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: Setting the LD random seed to -546253324 +88: Setting the LD random seed to -1658520658 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -213645,7 +213665,7 @@ 88: Estimate for the relative computational load of the PME mesh part: 0.86 88: 88: This run will generate roughly 0 Mb of data -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_d (99 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_d (96 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp]: @@ -213694,7 +213714,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -574624265 +88: Setting the LD random seed to 1069285308 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -213733,12 +213753,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.095 0.047 199.7 +88: Time: 0.067 0.033 199.8 88: (ns/day) (hour/ns) -88: Performance: 38.314 0.626 +88: Performance: 54.214 0.443 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_d (139 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_d (120 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]: @@ -213787,7 +213807,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -872448193 +88: Setting the LD random seed to -9211281 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -213826,18 +213846,18 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.043 0.021 199.6 +88: Time: 0.035 0.017 199.6 88: (ns/day) (hour/ns) -88: Performance: 84.816 0.283 +88: Performance: 104.310 0.230 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_d (110 ms) -88: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (1792 ms total) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_d (102 ms) +88: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (1669 ms total) 88: 88: [----------] Global test environment tear-down -88: [==========] 14 tests from 2 test suites ran. (1934 ms total) +88: [==========] 14 tests from 2 test suites ran. (1779 ms total) 88: [ PASSED ] 14 tests. -88/92 Test #88: MdrunFEPTests ............................. Passed 1.95 sec +88/92 Test #88: MdrunFEPTests ............................. Passed 1.79 sec test 89 Start 89: MdrunPullTests @@ -213897,11 +213917,11 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.048 0.024 199.6 +89: Time: 0.041 0.021 199.6 89: (ns/day) (hour/ns) -89: Performance: 74.944 0.320 +89: Performance: 87.657 0.274 89: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.edr as double precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (337 ms) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (306 ms) 89: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/1 89: Generating 1-4 interactions: fudge = 0.5 89: Pull group 1 'r_1' has 3 atoms @@ -213952,11 +213972,11 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.093 0.046 199.7 +89: Time: 0.041 0.020 199.6 89: (ns/day) (hour/ns) -89: Performance: 39.171 0.613 +89: Performance: 89.265 0.269 89: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.edr as double precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (342 ms) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (291 ms) 89: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/2 89: Generating 1-4 interactions: fudge = 0.5 89: Pull group 1 'r_1' has 3 atoms @@ -214010,11 +214030,11 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.048 0.024 199.5 +89: Time: 0.041 0.021 199.6 89: (ns/day) (hour/ns) -89: Performance: 74.711 0.321 +89: Performance: 88.099 0.272 89: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.edr as double precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (320 ms) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (296 ms) 89: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/3 89: Generating 1-4 interactions: fudge = 0.5 89: Pull group 1 'r_1' has 3 atoms @@ -214067,17 +214087,17 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.047 0.024 199.5 +89: Time: 0.040 0.020 199.5 89: (ns/day) (hour/ns) -89: Performance: 76.865 0.312 +89: Performance: 90.665 0.265 89: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.edr as double precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (323 ms) -89: [----------] 4 tests from PullTest/PullIntegrationTest (1324 ms total) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (300 ms) +89: [----------] 4 tests from PullTest/PullIntegrationTest (1194 ms total) 89: 89: [----------] Global test environment tear-down -89: [==========] 4 tests from 1 test suite ran. (1346 ms total) +89: [==========] 4 tests from 1 test suite ran. (1213 ms total) 89: [ PASSED ] 4 tests. -89/92 Test #89: MdrunPullTests ............................ Passed 1.36 sec +89/92 Test #89: MdrunPullTests ............................ Passed 1.23 sec test 90 Start 90: MdrunRotationTests @@ -214121,7 +214141,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -54944261 +90: Setting the LD random seed to -553910273 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214140,13 +214160,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.022 0.011 199.1 +90: Time: 0.013 0.007 198.4 90: (ns/day) (hour/ns) -90: Performance: 401.025 0.060 +90: Performance: 662.990 0.036 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (18 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (14 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 90: Enforced rotation: Group 0 (iso-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214180,7 +214200,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -106110977 +90: Setting the LD random seed to 1609104815 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214199,13 +214219,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.018 0.009 198.8 +90: Time: 0.010 0.005 197.8 90: (ns/day) (hour/ns) -90: Performance: 490.338 0.049 +90: Performance: 894.785 0.027 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (15 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (10 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 90: Enforced rotation: Group 0 (pm) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214239,7 +214259,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -74049 +90: Setting the LD random seed to -218333213 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214258,13 +214278,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.018 0.009 198.8 +90: Time: 0.011 0.006 198.0 90: (ns/day) (hour/ns) -90: Performance: 493.393 0.049 +90: Performance: 810.990 0.030 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (14 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (11 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 90: Enforced rotation: Group 0 (pm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214298,7 +214318,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to 1877669823 +90: Setting the LD random seed to 1555529579 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214317,13 +214337,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.018 0.009 198.8 +90: Time: 0.009 0.005 197.6 90: (ns/day) (hour/ns) -90: Performance: 491.784 0.049 +90: Performance: 972.552 0.025 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (15 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (10 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 90: Enforced rotation: Group 0 (rm) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214357,7 +214377,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to 1333171451 +90: Setting the LD random seed to 1005958751 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214376,13 +214396,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.017 0.009 198.8 +90: Time: 0.009 0.005 197.5 90: (ns/day) (hour/ns) -90: Performance: 511.625 0.047 +90: Performance: 996.888 0.024 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (14 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (10 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 90: Enforced rotation: Group 0 (rm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214416,7 +214436,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -269486209 +90: Setting the LD random seed to 526348287 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214435,13 +214455,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.017 0.009 198.7 +90: Time: 0.009 0.005 197.8 90: (ns/day) (hour/ns) -90: Performance: 523.711 0.046 +90: Performance: 940.703 0.026 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (14 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (10 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 90: Enforced rotation: Group 0 (rm2) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214475,7 +214495,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -149446785 +90: Setting the LD random seed to -219156897 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214494,13 +214514,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.019 0.010 199.0 +90: Time: 0.010 0.005 197.9 90: (ns/day) (hour/ns) -90: Performance: 460.794 0.052 +90: Performance: 933.018 0.026 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (15 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (10 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 90: Enforced rotation: Group 0 (rm2-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214534,7 +214554,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -822163969 +90: Setting the LD random seed to -296585729 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214553,13 +214573,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.017 0.009 198.9 +90: Time: 0.008 0.004 197.6 90: (ns/day) (hour/ns) -90: Performance: 527.641 0.045 +90: Performance: 1051.983 0.023 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (14 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (9 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 90: Enforced rotation: Group 0 (flex) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214593,7 +214613,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -167936045 +90: Setting the LD random seed to 1056948223 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214612,13 +214632,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.019 0.010 198.9 +90: Time: 0.011 0.005 198.0 90: (ns/day) (hour/ns) -90: Performance: 466.833 0.051 +90: Performance: 825.774 0.029 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (15 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (11 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 90: Enforced rotation: Group 0 (flex-t) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214652,7 +214672,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -2097315 +90: Setting the LD random seed to -1892681731 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214671,13 +214691,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.022 0.011 199.0 +90: Time: 0.012 0.006 198.1 90: (ns/day) (hour/ns) -90: Performance: 409.683 0.059 +90: Performance: 734.236 0.033 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (17 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (12 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 90: Enforced rotation: Group 0 (flex2) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214711,7 +214731,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to 2122069878 +90: Setting the LD random seed to -9044229 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214730,13 +214750,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.033 0.017 199.4 +90: Time: 0.011 0.006 198.2 90: (ns/day) (hour/ns) -90: Performance: 268.344 0.089 +90: Performance: 784.520 0.031 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (22 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (12 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 90: Enforced rotation: Group 0 (flex2-t) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214770,7 +214790,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -882127029 +90: Setting the LD random seed to 1669332918 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214789,19 +214809,19 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.025 0.013 199.2 +90: Time: 0.011 0.006 198.2 90: (ns/day) (hour/ns) -90: Performance: 352.729 0.068 +90: Performance: 777.368 0.031 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (18 ms) -90: [----------] 12 tests from RotationWorks/RotationTest (197 ms total) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (12 ms) +90: [----------] 12 tests from RotationWorks/RotationTest (138 ms total) 90: 90: [----------] Global test environment tear-down -90: [==========] 12 tests from 1 test suite ran. (220 ms total) +90: [==========] 12 tests from 1 test suite ran. (158 ms total) 90: [ PASSED ] 12 tests. -90/92 Test #90: MdrunRotationTests ........................ Passed 0.23 sec +90/92 Test #90: MdrunRotationTests ........................ Passed 0.17 sec test 91 Start 91: MdrunSimulatorComparison @@ -214864,9 +214884,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.030 0.015 199.6 +91: Time: 0.015 0.007 199.4 91: (ns/day) (hour/ns) -91: Performance: 97.371 0.246 +91: Performance: 198.071 0.121 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used @@ -214884,15 +214904,15 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.017 0.008 198.9 +91: Time: 0.007 0.004 197.5 91: (ns/day) (hour/ns) -91: Performance: 172.803 0.139 +91: Performance: 403.022 0.060 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 trr version: GMX_trn_file (double precision) 91: 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/1 (32 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/1 (18 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/2 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_input.mdp]: @@ -214952,9 +214972,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.017 0.009 199.4 +91: Time: 0.011 0.006 199.2 91: (ns/day) (hour/ns) -91: Performance: 171.542 0.140 +91: Performance: 266.993 0.090 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used @@ -214972,14 +214992,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.011 0.006 198.8 +91: Time: 0.008 0.004 198.3 91: (ns/day) (hour/ns) -91: Performance: 265.634 0.090 +91: Performance: 359.114 0.067 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/2 (20 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/2 (16 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/3 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/3 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/4 @@ -215033,9 +215053,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.019 0.009 199.4 +91: Time: 0.010 0.005 198.8 91: (ns/day) (hour/ns) -91: Performance: 156.233 0.154 +91: Performance: 284.304 0.084 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_6_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -215054,14 +215074,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.012 0.006 198.5 +91: Time: 0.008 0.004 197.3 91: (ns/day) (hour/ns) -91: Performance: 238.081 0.101 +91: Performance: 366.440 0.065 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_6_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_6_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/6 (22 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/6 (16 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/7 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_input.mdp]: @@ -215117,9 +215137,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.028 0.014 199.6 +91: Time: 0.010 0.005 198.9 91: (ns/day) (hour/ns) -91: Performance: 106.415 0.226 +91: Performance: 289.774 0.083 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -215138,14 +215158,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.013 0.007 199.0 +91: Time: 0.008 0.004 195.9 91: (ns/day) (hour/ns) -91: Performance: 218.267 0.110 +91: Performance: 360.712 0.067 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/7 (27 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/7 (16 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/8 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_input.mdp]: @@ -215193,9 +215213,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.018 0.009 199.3 +91: Time: 0.010 0.005 199.0 91: (ns/day) (hour/ns) -91: Performance: 167.126 0.144 +91: Performance: 278.709 0.086 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -215214,14 +215234,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.014 0.007 199.0 +91: Time: 0.008 0.004 197.5 91: (ns/day) (hour/ns) -91: Performance: 207.721 0.116 +91: Performance: 356.001 0.067 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/8 (22 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/8 (16 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/9 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/9 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/10 @@ -215281,9 +215301,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.017 0.008 199.4 +91: Time: 0.011 0.006 199.1 91: (ns/day) (hour/ns) -91: Performance: 174.289 0.138 +91: Performance: 263.995 0.091 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_11_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -215302,14 +215322,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.012 0.006 198.4 +91: Time: 0.008 0.004 197.5 91: (ns/day) (hour/ns) -91: Performance: 253.272 0.095 +91: Performance: 356.908 0.067 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_11_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_11_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/11 (21 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/11 (16 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/12 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_input.mdp]: @@ -215371,9 +215391,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.016 0.008 199.3 +91: Time: 0.010 0.005 198.9 91: (ns/day) (hour/ns) -91: Performance: 182.807 0.131 +91: Performance: 296.040 0.081 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -215392,14 +215412,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.012 0.006 198.4 +91: Time: 0.008 0.004 196.9 91: (ns/day) (hour/ns) -91: Performance: 237.714 0.101 +91: Performance: 352.517 0.068 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/12 (21 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/12 (16 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/13 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_input.mdp]: @@ -215455,9 +215475,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.015 0.007 199.2 +91: Time: 0.010 0.005 199.0 91: (ns/day) (hour/ns) -91: Performance: 197.886 0.121 +91: Performance: 283.050 0.085 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -215476,14 +215496,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.013 0.006 198.4 +91: Time: 0.008 0.004 197.0 91: (ns/day) (hour/ns) -91: Performance: 229.582 0.105 +91: Performance: 364.834 0.066 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/13 (21 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/13 (16 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/14 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/14 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/15 @@ -215537,9 +215557,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.017 0.009 198.5 +91: Time: 0.010 0.005 198.6 91: (ns/day) (hour/ns) -91: Performance: 169.793 0.141 +91: Performance: 290.060 0.083 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_15_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -215558,14 +215578,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.014 0.007 198.7 +91: Time: 0.008 0.004 197.1 91: (ns/day) (hour/ns) -91: Performance: 204.481 0.117 +91: Performance: 344.610 0.070 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_15_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_15_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/15 (22 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/15 (16 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/16 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_input.mdp]: @@ -215613,9 +215633,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.016 0.008 199.4 +91: Time: 0.009 0.005 198.8 91: (ns/day) (hour/ns) -91: Performance: 182.585 0.131 +91: Performance: 311.503 0.077 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -215634,14 +215654,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.013 0.007 198.6 +91: Time: 0.009 0.004 197.9 91: (ns/day) (hour/ns) -91: Performance: 221.700 0.108 +91: Performance: 332.269 0.072 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/16 (21 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/16 (16 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/17 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/17 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/18 @@ -215691,9 +215711,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.016 0.008 199.2 +91: Time: 0.010 0.005 199.2 91: (ns/day) (hour/ns) -91: Performance: 188.334 0.127 +91: Performance: 300.151 0.080 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_18_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -215712,14 +215732,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.012 0.006 198.4 +91: Time: 0.008 0.004 198.3 91: (ns/day) (hour/ns) -91: Performance: 237.393 0.101 +91: Performance: 385.230 0.062 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_18_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_18_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/18 (21 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/18 (15 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/19 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_input.mdp]: @@ -215771,9 +215791,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.017 0.008 199.1 +91: Time: 0.011 0.005 199.0 91: (ns/day) (hour/ns) -91: Performance: 176.567 0.136 +91: Performance: 275.716 0.087 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -215792,14 +215812,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.013 0.007 198.2 +91: Time: 0.009 0.004 197.7 91: (ns/day) (hour/ns) -91: Performance: 225.745 0.106 +91: Performance: 341.005 0.070 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/19 (21 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/19 (16 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/20 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/20 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/21 @@ -215855,9 +215875,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.015 0.008 199.3 +91: Time: 0.011 0.005 199.0 91: (ns/day) (hour/ns) -91: Performance: 194.740 0.123 +91: Performance: 271.010 0.089 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_21_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -215876,14 +215896,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.015 0.007 198.7 +91: Time: 0.008 0.004 197.0 91: (ns/day) (hour/ns) -91: Performance: 198.915 0.121 +91: Performance: 355.569 0.067 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_21_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_21_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/21 (22 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/21 (16 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/22 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_input.mdp]: @@ -215945,9 +215965,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.015 0.008 199.2 +91: Time: 0.011 0.006 199.0 91: (ns/day) (hour/ns) -91: Performance: 192.941 0.124 +91: Performance: 259.820 0.092 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -215966,14 +215986,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.018 0.009 198.9 +91: Time: 0.008 0.004 196.6 91: (ns/day) (hour/ns) -91: Performance: 161.196 0.149 +91: Performance: 344.456 0.070 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/22 (23 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/22 (17 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/23 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_input.mdp]: @@ -216027,9 +216047,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.017 0.008 199.3 +91: Time: 0.011 0.005 198.9 91: (ns/day) (hour/ns) -91: Performance: 175.490 0.137 +91: Performance: 269.728 0.089 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -216048,14 +216068,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.016 0.008 198.8 +91: Time: 0.009 0.004 197.3 91: (ns/day) (hour/ns) -91: Performance: 182.552 0.131 +91: Performance: 333.582 0.072 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/23 (23 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/23 (17 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/24 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/24 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/25 @@ -216115,9 +216135,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.022 0.011 199.6 +91: Time: 0.010 0.005 198.9 91: (ns/day) (hour/ns) -91: Performance: 133.364 0.180 +91: Performance: 280.142 0.086 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_26_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -216136,14 +216156,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.019 0.009 199.4 +91: Time: 0.008 0.004 197.8 91: (ns/day) (hour/ns) -91: Performance: 157.810 0.152 +91: Performance: 361.262 0.066 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_26_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_26_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/26 (26 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/26 (16 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/27 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_input.mdp]: @@ -216207,9 +216227,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.022 0.011 199.6 +91: Time: 0.010 0.005 198.8 91: (ns/day) (hour/ns) -91: Performance: 132.863 0.181 +91: Performance: 297.426 0.081 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -216228,14 +216248,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.016 0.008 199.2 +91: Time: 0.008 0.004 197.0 91: (ns/day) (hour/ns) -91: Performance: 184.305 0.130 +91: Performance: 360.311 0.067 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/27 (24 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/27 (16 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/28 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_input.mdp]: @@ -216291,9 +216311,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.020 0.010 199.6 +91: Time: 0.010 0.005 198.9 91: (ns/day) (hour/ns) -91: Performance: 144.635 0.166 +91: Performance: 284.857 0.084 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -216312,14 +216332,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.014 0.007 199.1 +91: Time: 0.009 0.005 197.8 91: (ns/day) (hour/ns) -91: Performance: 211.501 0.113 +91: Performance: 325.217 0.074 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/28 (22 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/28 (16 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/29 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/29 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/30 @@ -216384,9 +216404,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.019 0.010 199.3 +91: Time: 0.011 0.005 198.9 91: (ns/day) (hour/ns) -91: Performance: 154.219 0.156 +91: Performance: 267.945 0.090 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used @@ -216404,14 +216424,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.014 0.007 198.9 +91: Time: 0.010 0.005 198.5 91: (ns/day) (hour/ns) -91: Performance: 207.476 0.116 +91: Performance: 298.609 0.080 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/31 (327 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/31 (296 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/32 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_input.mdp]: @@ -216480,9 +216500,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.017 0.009 199.3 +91: Time: 0.020 0.010 199.4 91: (ns/day) (hour/ns) -91: Performance: 167.918 0.143 +91: Performance: 143.156 0.168 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used @@ -216500,14 +216520,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.014 0.007 198.9 +91: Time: 0.008 0.004 197.4 91: (ns/day) (hour/ns) -91: Performance: 210.806 0.114 +91: Performance: 357.364 0.067 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/32 (310 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/32 (282 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/33 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/33 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/34 @@ -216570,9 +216590,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.036 0.018 199.4 +91: Time: 0.020 0.010 199.3 91: (ns/day) (hour/ns) -91: Performance: 81.615 0.294 +91: Performance: 147.351 0.163 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_36_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -216591,14 +216611,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.015 0.007 198.4 +91: Time: 0.009 0.004 196.7 91: (ns/day) (hour/ns) -91: Performance: 198.064 0.121 +91: Performance: 330.877 0.073 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_36_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_36_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/36 (333 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/36 (299 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/37 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_input.mdp]: @@ -216663,9 +216683,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.022 0.011 199.1 +91: Time: 0.010 0.005 198.5 91: (ns/day) (hour/ns) -91: Performance: 135.314 0.177 +91: Performance: 284.029 0.084 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -216684,14 +216704,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.012 0.006 198.7 +91: Time: 0.008 0.004 196.5 91: (ns/day) (hour/ns) -91: Performance: 237.137 0.101 +91: Performance: 350.831 0.068 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/37 (325 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/37 (295 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/38 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_input.mdp]: @@ -216748,9 +216768,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.027 0.014 199.4 +91: Time: 0.018 0.009 199.2 91: (ns/day) (hour/ns) -91: Performance: 107.146 0.224 +91: Performance: 163.320 0.147 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -216769,14 +216789,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.014 0.007 198.4 +91: Time: 0.008 0.004 196.5 91: (ns/day) (hour/ns) -91: Performance: 201.412 0.119 +91: Performance: 377.418 0.064 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/38 (313 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/38 (296 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/39 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/39 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/40 @@ -216845,9 +216865,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.026 0.013 199.1 +91: Time: 0.018 0.009 199.2 91: (ns/day) (hour/ns) -91: Performance: 114.032 0.210 +91: Performance: 161.365 0.149 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -216866,14 +216886,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.014 0.007 198.8 +91: Time: 0.008 0.004 198.1 91: (ns/day) (hour/ns) -91: Performance: 212.076 0.113 +91: Performance: 378.438 0.063 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/41 (328 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/41 (293 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/42 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_input.mdp]: @@ -216944,9 +216964,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.024 0.012 199.1 +91: Time: 0.018 0.009 199.1 91: (ns/day) (hour/ns) -91: Performance: 124.158 0.193 +91: Performance: 164.788 0.146 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -216965,14 +216985,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.029 0.015 199.1 +91: Time: 0.008 0.004 197.1 91: (ns/day) (hour/ns) -91: Performance: 99.454 0.241 +91: Performance: 345.906 0.069 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/42 (335 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/42 (297 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/43 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_input.mdp]: @@ -217037,9 +217057,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.024 0.012 199.1 +91: Time: 0.020 0.010 199.2 91: (ns/day) (hour/ns) -91: Performance: 121.633 0.197 +91: Performance: 148.943 0.161 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -217058,14 +217078,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.013 0.006 198.7 +91: Time: 0.009 0.005 197.6 91: (ns/day) (hour/ns) -91: Performance: 233.241 0.103 +91: Performance: 319.086 0.075 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/43 (337 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/43 (296 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/44 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/44 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/45 @@ -217126,9 +217146,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.023 0.011 199.1 +91: Time: 0.019 0.009 199.2 91: (ns/day) (hour/ns) -91: Performance: 129.708 0.185 +91: Performance: 156.202 0.154 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_46_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -217147,14 +217167,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.019 0.009 198.9 +91: Time: 0.008 0.004 198.0 91: (ns/day) (hour/ns) -91: Performance: 155.050 0.155 +91: Performance: 380.612 0.063 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_46_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_46_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/46 (331 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/46 (298 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/47 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/47 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/48 @@ -217213,9 +217233,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.022 0.011 198.8 +91: Time: 0.019 0.009 199.1 91: (ns/day) (hour/ns) -91: Performance: 130.779 0.184 +91: Performance: 155.327 0.155 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -217234,14 +217254,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.014 0.007 198.8 +91: Time: 0.009 0.004 197.5 91: (ns/day) (hour/ns) -91: Performance: 215.059 0.112 +91: Performance: 331.946 0.072 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/48 (325 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/48 (295 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/49 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/49 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/50 @@ -217308,9 +217328,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.027 0.014 199.2 +91: Time: 0.011 0.005 198.6 91: (ns/day) (hour/ns) -91: Performance: 108.297 0.222 +91: Performance: 272.725 0.088 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -217329,14 +217349,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.015 0.007 198.9 +91: Time: 0.008 0.004 197.5 91: (ns/day) (hour/ns) -91: Performance: 198.096 0.121 +91: Performance: 347.644 0.069 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/51 (328 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/51 (293 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/52 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_input.mdp]: @@ -217407,9 +217427,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.024 0.012 199.2 +91: Time: 0.019 0.010 199.2 91: (ns/day) (hour/ns) -91: Performance: 122.307 0.196 +91: Performance: 154.161 0.156 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -217428,14 +217448,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.013 0.006 198.8 +91: Time: 0.009 0.005 196.7 91: (ns/day) (hour/ns) -91: Performance: 228.153 0.105 +91: Performance: 315.588 0.076 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/52 (327 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/52 (295 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/53 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_input.mdp]: @@ -217498,9 +217518,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.033 0.017 199.3 +91: Time: 0.019 0.009 199.2 91: (ns/day) (hour/ns) -91: Performance: 88.526 0.271 +91: Performance: 155.917 0.154 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -217519,14 +217539,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.019 0.009 199.2 +91: Time: 0.014 0.007 198.4 91: (ns/day) (hour/ns) -91: Performance: 155.155 0.155 +91: Performance: 206.240 0.116 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/53 (333 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/53 (298 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/54 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/54 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/55 @@ -217539,7 +217559,7 @@ 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/58 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/59 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/59 (0 ms) -91: [----------] 60 tests from SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest (4684 ms total) +91: [----------] 60 tests from SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest (4145 ms total) 91: 91: [----------] 32 tests from SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/0 @@ -217593,9 +217613,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.012 0.006 198.4 +91: Time: 0.009 0.004 198.5 91: (ns/day) (hour/ns) -91: Performance: 237.485 0.101 +91: Performance: 331.803 0.072 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used @@ -217613,14 +217633,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.019 0.009 199.4 +91: Time: 0.009 0.005 199.3 91: (ns/day) (hour/ns) -91: Performance: 155.539 0.154 +91: Performance: 317.458 0.076 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/0 (25 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/0 (15 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/1 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_input.mdp]: @@ -217672,9 +217692,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.022 0.011 198.9 +91: Time: 0.007 0.004 198.1 91: (ns/day) (hour/ns) -91: Performance: 131.049 0.183 +91: Performance: 389.862 0.062 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used @@ -217692,14 +217712,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.016 0.008 199.2 +91: Time: 0.009 0.004 199.2 91: (ns/day) (hour/ns) -91: Performance: 180.573 0.133 +91: Performance: 337.844 0.071 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/1 (27 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/1 (14 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/2 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_input.mdp]: @@ -217759,9 +217779,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.013 0.006 198.3 +91: Time: 0.007 0.004 197.9 91: (ns/day) (hour/ns) -91: Performance: 232.818 0.103 +91: Performance: 419.316 0.057 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used @@ -217779,14 +217799,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.015 0.008 198.9 +91: Time: 0.010 0.005 199.3 91: (ns/day) (hour/ns) -91: Performance: 191.252 0.125 +91: Performance: 301.561 0.080 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/2 (21 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/2 (14 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/3 91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/3 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/4 @@ -217836,9 +217856,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.012 0.006 198.4 +91: Time: 0.009 0.005 198.4 91: (ns/day) (hour/ns) -91: Performance: 233.852 0.103 +91: Performance: 319.632 0.075 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -217857,14 +217877,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.016 0.008 199.1 +91: Time: 0.010 0.005 199.2 91: (ns/day) (hour/ns) -91: Performance: 187.463 0.128 +91: Performance: 279.151 0.086 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/4 (21 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/4 (16 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/5 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_input.mdp]: @@ -217912,9 +217932,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.013 0.007 198.4 +91: Time: 0.009 0.005 198.3 91: (ns/day) (hour/ns) -91: Performance: 221.135 0.109 +91: Performance: 320.347 0.075 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -217933,14 +217953,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.015 0.007 199.0 +91: Time: 0.009 0.004 199.2 91: (ns/day) (hour/ns) -91: Performance: 196.216 0.122 +91: Performance: 326.579 0.073 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/5 (21 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/5 (15 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/6 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_input.mdp]: @@ -217996,9 +218016,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.012 0.006 198.3 +91: Time: 0.008 0.004 198.3 91: (ns/day) (hour/ns) -91: Performance: 247.792 0.097 +91: Performance: 353.407 0.068 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -218017,14 +218037,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.014 0.007 199.3 +91: Time: 0.009 0.005 199.0 91: (ns/day) (hour/ns) -91: Performance: 204.603 0.117 +91: Performance: 322.005 0.075 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/6 (20 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/6 (15 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/7 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_input.mdp]: @@ -218072,9 +218092,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.017 0.009 198.8 +91: Time: 0.007 0.004 197.9 91: (ns/day) (hour/ns) -91: Performance: 169.071 0.142 +91: Performance: 411.419 0.058 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -218093,14 +218113,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.016 0.008 199.4 +91: Time: 0.009 0.004 199.1 91: (ns/day) (hour/ns) -91: Performance: 183.106 0.131 +91: Performance: 335.581 0.072 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/7 (23 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/7 (14 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/8 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_input.mdp]: @@ -218156,9 +218176,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.013 0.006 198.5 +91: Time: 0.007 0.004 198.1 91: (ns/day) (hour/ns) -91: Performance: 228.018 0.105 +91: Performance: 418.547 0.057 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -218177,14 +218197,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.017 0.009 199.2 +91: Time: 0.008 0.004 199.0 91: (ns/day) (hour/ns) -91: Performance: 167.353 0.143 +91: Performance: 345.093 0.070 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/8 (22 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/8 (14 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/9 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_input.mdp]: @@ -218240,9 +218260,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.014 0.007 198.6 +91: Time: 0.007 0.004 198.1 91: (ns/day) (hour/ns) -91: Performance: 204.800 0.117 +91: Performance: 407.528 0.059 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -218261,14 +218281,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.016 0.008 198.6 +91: Time: 0.009 0.004 199.0 91: (ns/day) (hour/ns) -91: Performance: 182.315 0.132 +91: Performance: 339.240 0.071 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/9 (23 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/9 (14 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/10 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_input.mdp]: @@ -218330,9 +218350,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.013 0.006 198.4 +91: Time: 0.008 0.004 198.0 91: (ns/day) (hour/ns) -91: Performance: 226.002 0.106 +91: Performance: 347.369 0.069 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -218351,14 +218371,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.016 0.008 199.1 +91: Time: 0.011 0.006 199.3 91: (ns/day) (hour/ns) -91: Performance: 182.883 0.131 +91: Performance: 256.510 0.094 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/10 (22 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/10 (16 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/11 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_input.mdp]: @@ -218414,9 +218434,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.012 0.006 198.3 +91: Time: 0.010 0.005 198.6 91: (ns/day) (hour/ns) -91: Performance: 237.421 0.101 +91: Performance: 293.222 0.082 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -218435,14 +218455,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.017 0.008 199.2 +91: Time: 0.010 0.005 199.2 91: (ns/day) (hour/ns) -91: Performance: 176.481 0.136 +91: Performance: 290.183 0.083 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/11 (22 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/11 (16 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/12 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_input.mdp]: @@ -218495,9 +218515,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.012 0.006 198.4 +91: Time: 0.011 0.005 198.6 91: (ns/day) (hour/ns) -91: Performance: 233.772 0.103 +91: Performance: 270.486 0.089 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -218516,14 +218536,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.015 0.008 199.2 +91: Time: 0.010 0.005 199.1 91: (ns/day) (hour/ns) -91: Performance: 189.493 0.127 +91: Performance: 294.836 0.081 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/12 (21 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/12 (17 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/13 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_input.mdp]: @@ -218576,9 +218596,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.012 0.006 198.2 +91: Time: 0.008 0.004 198.1 91: (ns/day) (hour/ns) -91: Performance: 245.696 0.098 +91: Performance: 367.139 0.065 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -218597,14 +218617,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.016 0.008 199.1 +91: Time: 0.009 0.005 199.1 91: (ns/day) (hour/ns) -91: Performance: 178.952 0.134 +91: Performance: 310.733 0.077 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/13 (22 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/13 (15 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/14 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_input.mdp]: @@ -218665,9 +218685,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.013 0.006 198.4 +91: Time: 0.008 0.004 198.2 91: (ns/day) (hour/ns) -91: Performance: 231.184 0.104 +91: Performance: 349.339 0.069 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -218686,14 +218706,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.018 0.009 199.4 +91: Time: 0.009 0.004 199.0 91: (ns/day) (hour/ns) -91: Performance: 166.805 0.144 +91: Performance: 331.929 0.072 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/14 (22 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/14 (15 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/15 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_input.mdp]: @@ -218746,9 +218766,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.042 0.021 199.2 +91: Time: 0.007 0.004 198.1 91: (ns/day) (hour/ns) -91: Performance: 70.195 0.342 +91: Performance: 399.494 0.060 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -218767,14 +218787,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.023 0.012 199.3 +91: Time: 0.009 0.005 199.0 91: (ns/day) (hour/ns) -91: Performance: 126.717 0.189 +91: Performance: 322.882 0.074 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/15 (40 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/15 (14 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/16 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_input.mdp]: @@ -218835,9 +218855,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.020 0.010 198.8 +91: Time: 0.014 0.007 199.0 91: (ns/day) (hour/ns) -91: Performance: 145.034 0.165 +91: Performance: 202.126 0.119 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used @@ -218855,14 +218875,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.016 0.008 199.2 +91: Time: 0.010 0.005 199.2 91: (ns/day) (hour/ns) -91: Performance: 183.953 0.130 +91: Performance: 288.688 0.083 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/16 (327 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/16 (291 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/17 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_input.mdp]: @@ -218923,9 +218943,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.086 0.043 199.6 +91: Time: 0.017 0.008 199.0 91: (ns/day) (hour/ns) -91: Performance: 34.125 0.703 +91: Performance: 176.567 0.136 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used @@ -218943,14 +218963,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.043 0.022 199.3 +91: Time: 0.012 0.006 199.3 91: (ns/day) (hour/ns) -91: Performance: 68.012 0.353 +91: Performance: 245.736 0.098 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/17 (368 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/17 (294 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/18 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_input.mdp]: @@ -219019,9 +219039,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.022 0.011 198.7 +91: Time: 0.010 0.005 198.3 91: (ns/day) (hour/ns) -91: Performance: 134.133 0.179 +91: Performance: 286.699 0.084 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used @@ -219039,14 +219059,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.019 0.009 199.3 +91: Time: 0.009 0.005 199.1 91: (ns/day) (hour/ns) -91: Performance: 156.786 0.153 +91: Performance: 324.413 0.074 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/18 (327 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/18 (297 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/19 91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/19 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/20 @@ -219105,9 +219125,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.020 0.010 198.8 +91: Time: 0.015 0.008 198.5 91: (ns/day) (hour/ns) -91: Performance: 142.662 0.168 +91: Performance: 188.617 0.127 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -219126,14 +219146,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.020 0.010 198.7 +91: Time: 0.009 0.005 198.9 91: (ns/day) (hour/ns) -91: Performance: 149.631 0.160 +91: Performance: 310.326 0.077 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/20 (328 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/20 (295 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/21 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_input.mdp]: @@ -219190,9 +219210,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.019 0.010 198.6 +91: Time: 0.015 0.007 198.8 91: (ns/day) (hour/ns) -91: Performance: 152.159 0.158 +91: Performance: 198.326 0.121 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -219211,14 +219231,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.021 0.011 199.2 +91: Time: 0.009 0.005 198.8 91: (ns/day) (hour/ns) -91: Performance: 136.960 0.175 +91: Performance: 320.314 0.075 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/21 (327 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/21 (292 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/22 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_input.mdp]: @@ -219283,9 +219303,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.059 0.030 199.5 +91: Time: 0.015 0.008 198.6 91: (ns/day) (hour/ns) -91: Performance: 49.482 0.485 +91: Performance: 193.098 0.124 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -219304,14 +219324,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.018 0.009 199.2 +91: Time: 0.010 0.005 199.0 91: (ns/day) (hour/ns) -91: Performance: 161.755 0.148 +91: Performance: 280.806 0.085 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/22 (343 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/22 (292 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/23 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_input.mdp]: @@ -219368,9 +219388,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.020 0.010 198.7 +91: Time: 0.016 0.008 198.9 91: (ns/day) (hour/ns) -91: Performance: 144.812 0.166 +91: Performance: 177.610 0.135 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -219389,14 +219409,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.018 0.009 199.2 +91: Time: 0.010 0.005 198.9 91: (ns/day) (hour/ns) -91: Performance: 162.181 0.148 +91: Performance: 302.509 0.079 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/23 (324 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/23 (293 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/24 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_input.mdp]: @@ -219461,9 +219481,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.018 0.009 198.7 +91: Time: 0.009 0.005 197.4 91: (ns/day) (hour/ns) -91: Performance: 160.910 0.149 +91: Performance: 321.400 0.075 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -219482,14 +219502,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.014 0.007 199.0 +91: Time: 0.012 0.006 199.2 91: (ns/day) (hour/ns) -91: Performance: 201.907 0.119 +91: Performance: 239.135 0.100 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/24 (318 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/24 (294 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/25 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_input.mdp]: @@ -219554,9 +219574,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.022 0.011 198.7 +91: Time: 0.016 0.008 199.0 91: (ns/day) (hour/ns) -91: Performance: 132.034 0.182 +91: Performance: 178.734 0.134 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -219575,14 +219595,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.016 0.008 198.8 +91: Time: 0.014 0.007 199.3 91: (ns/day) (hour/ns) -91: Performance: 178.780 0.134 +91: Performance: 203.079 0.118 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/25 (324 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/25 (296 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/26 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_input.mdp]: @@ -219653,9 +219673,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.020 0.010 198.8 +91: Time: 0.017 0.008 199.0 91: (ns/day) (hour/ns) -91: Performance: 144.567 0.166 +91: Performance: 175.281 0.137 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -219674,14 +219694,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.016 0.008 199.1 +91: Time: 0.009 0.005 198.8 91: (ns/day) (hour/ns) -91: Performance: 177.728 0.135 +91: Performance: 320.564 0.075 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/26 (326 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/26 (294 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/27 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_input.mdp]: @@ -219746,9 +219766,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.023 0.011 198.8 +91: Time: 0.016 0.008 198.5 91: (ns/day) (hour/ns) -91: Performance: 128.996 0.186 +91: Performance: 181.029 0.133 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -219767,14 +219787,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.027 0.014 199.3 +91: Time: 0.009 0.005 198.6 91: (ns/day) (hour/ns) -91: Performance: 108.507 0.221 +91: Performance: 324.225 0.074 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/27 (332 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/27 (293 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/28 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_input.mdp]: @@ -219836,9 +219856,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.018 0.009 198.6 +91: Time: 0.020 0.010 199.2 91: (ns/day) (hour/ns) -91: Performance: 158.358 0.152 +91: Performance: 149.265 0.161 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -219857,14 +219877,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.017 0.008 199.1 +91: Time: 0.010 0.005 198.7 91: (ns/day) (hour/ns) -91: Performance: 177.171 0.135 +91: Performance: 288.701 0.083 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/28 (324 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/28 (299 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/29 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_input.mdp]: @@ -219926,9 +219946,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.022 0.011 198.8 +91: Time: 0.019 0.009 199.1 91: (ns/day) (hour/ns) -91: Performance: 132.298 0.181 +91: Performance: 154.960 0.155 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -219947,14 +219967,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.020 0.010 199.2 +91: Time: 0.009 0.004 198.8 91: (ns/day) (hour/ns) -91: Performance: 145.235 0.165 +91: Performance: 332.879 0.072 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/29 (318 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/29 (297 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/30 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_input.mdp]: @@ -220024,9 +220044,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.019 0.010 198.9 +91: Time: 0.015 0.007 198.8 91: (ns/day) (hour/ns) -91: Performance: 151.273 0.159 +91: Performance: 199.883 0.120 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -220045,14 +220065,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.021 0.010 199.3 +91: Time: 0.010 0.005 198.9 91: (ns/day) (hour/ns) -91: Performance: 142.405 0.169 +91: Performance: 305.282 0.079 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/30 (318 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/30 (294 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/31 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_input.mdp]: @@ -220114,9 +220134,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.020 0.010 198.8 +91: Time: 0.014 0.007 198.7 91: (ns/day) (hour/ns) -91: Performance: 149.435 0.161 +91: Performance: 208.643 0.115 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -220135,15 +220155,15 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.017 0.009 199.1 +91: Time: 0.009 0.004 198.8 91: (ns/day) (hour/ns) -91: Performance: 169.270 0.142 +91: Performance: 331.144 0.072 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/31 (320 ms) -91: [----------] 32 tests from SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest (5293 ms total) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/31 (291 ms) +91: [----------] 32 tests from SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest (4654 ms total) 91: 91: [----------] 1 test from SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest 91: [ RUN ] SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest.WithinTolerances/0 @@ -220206,9 +220226,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.027 0.013 199.4 +91: Time: 0.013 0.006 199.0 91: (ns/day) (hour/ns) -91: Performance: 108.958 0.220 +91: Performance: 228.027 0.105 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModularPull_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used @@ -220226,15 +220246,15 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.046 0.023 199.4 +91: Time: 0.011 0.005 197.0 91: (ns/day) (hour/ns) -91: Performance: 63.338 0.379 +91: Performance: 272.051 0.088 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModularPull_SimulatorComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModularPull_SimulatorComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest.WithinTolerances/0 (44 ms) -91: [----------] 1 test from SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest (44 ms total) +91: [ OK ] SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest.WithinTolerances/0 (20 ms) +91: [----------] 1 test from SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest (20 ms total) 91: 91: [----------] 1 test from SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest.WithinTolerances/0 @@ -220297,9 +220317,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.020 0.010 198.7 +91: Time: 0.010 0.005 197.0 91: (ns/day) (hour/ns) -91: Performance: 145.744 0.165 +91: Performance: 280.537 0.086 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacyPull_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used @@ -220317,20 +220337,20 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.022 0.011 199.4 +91: Time: 0.015 0.008 199.1 91: (ns/day) (hour/ns) -91: Performance: 131.938 0.182 +91: Performance: 192.009 0.125 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacyPull_SimulatorComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacyPull_SimulatorComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest.WithinTolerances/0 (29 ms) -91: [----------] 1 test from SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest (29 ms total) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest.WithinTolerances/0 (21 ms) +91: [----------] 1 test from SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest (21 ms total) 91: 91: [----------] Global test environment tear-down -91: [==========] 94 tests from 4 test suites ran. (10149 ms total) +91: [==========] 94 tests from 4 test suites ran. (8928 ms total) 91: [ PASSED ] 94 tests. -91/92 Test #91: MdrunSimulatorComparison .................. Passed 10.17 sec +91/92 Test #91: MdrunSimulatorComparison .................. Passed 8.94 sec test 92 Start 92: MdrunVirtualSiteTests @@ -220401,18 +220421,18 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 5.8%. +92: Average load imbalance: 1.0%. 92: The balanceable part of the MD step is 36%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 2.1%. +92: Part of the total run time spent waiting due to load imbalance: 0.4%. 92: 92: -92: NOTE: 46 % of the run time was spent communicating energies, +92: NOTE: 45 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.015 0.007 197.6 +92: Time: 0.012 0.006 197.9 92: (ns/day) (hour/ns) -92: Performance: 105.639 0.227 +92: Performance: 130.319 0.184 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: trr version: GMX_trn_file (double precision) @@ -220474,23 +220494,23 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 0.7%. -92: The balanceable part of the MD step is 35%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 0.2%. +92: Average load imbalance: 0.4%. +92: The balanceable part of the MD step is 36%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 0.1%. 92: 92: -92: NOTE: 45 % of the run time was spent communicating energies, +92: NOTE: 44 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.013 0.007 198.3 +92: Time: 0.009 0.005 197.3 92: (ns/day) (hour/ns) -92: Performance: 114.450 0.210 +92: Performance: 166.076 0.145 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (15 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (13 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]: @@ -220547,23 +220567,23 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 6.3%. -92: The balanceable part of the MD step is 35%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 2.2%. +92: Average load imbalance: 1.6%. +92: The balanceable part of the MD step is 38%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 0.6%. 92: 92: -92: NOTE: 45 % of the run time was spent communicating energies, +92: NOTE: 42 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.012 0.006 197.6 +92: Time: 0.008 0.004 196.5 92: (ns/day) (hour/ns) -92: Performance: 125.798 0.191 +92: Performance: 190.547 0.126 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (11 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (10 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: @@ -220626,18 +220646,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 46 % of the run time was spent communicating energies, +92: NOTE: 43 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.013 0.006 197.3 +92: Time: 0.008 0.004 196.0 92: (ns/day) (hour/ns) -92: Performance: 120.698 0.199 +92: Performance: 200.744 0.120 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (17 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (15 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: @@ -220700,18 +220720,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 45 % of the run time was spent communicating energies, +92: NOTE: 42 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.012 0.006 197.3 +92: Time: 0.007 0.004 196.0 92: (ns/day) (hour/ns) -92: Performance: 132.358 0.181 +92: Performance: 204.284 0.117 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (16 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (14 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: @@ -220774,18 +220794,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 46 % of the run time was spent communicating energies, +92: NOTE: 44 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.011 0.006 198.1 +92: Time: 0.008 0.004 196.1 92: (ns/day) (hour/ns) -92: Performance: 135.486 0.177 +92: Performance: 195.422 0.123 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (16 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (14 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: @@ -220853,18 +220873,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 45 % of the run time was spent communicating energies, +92: NOTE: 41 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.012 0.006 197.2 +92: Time: 0.007 0.004 195.6 92: (ns/day) (hour/ns) -92: Performance: 129.183 0.186 +92: Performance: 205.403 0.117 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (16 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (14 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: @@ -220932,18 +220952,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 47 % of the run time was spent communicating energies, +92: NOTE: 43 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.015 0.008 197.7 +92: Time: 0.008 0.004 196.0 92: (ns/day) (hour/ns) -92: Performance: 102.092 0.235 +92: Performance: 199.742 0.120 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (18 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (14 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: @@ -221011,18 +221031,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 48 % of the run time was spent communicating energies, +92: NOTE: 42 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.025 0.013 198.6 +92: Time: 0.008 0.004 196.1 92: (ns/day) (hour/ns) -92: Performance: 60.842 0.394 +92: Performance: 196.369 0.122 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (23 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (14 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]: @@ -221079,23 +221099,23 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 2.9%. -92: The balanceable part of the MD step is 36%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 1.0%. +92: Average load imbalance: 3.2%. +92: The balanceable part of the MD step is 38%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 1.2%. 92: 92: -92: NOTE: 46 % of the run time was spent communicating energies, +92: NOTE: 43 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.015 0.008 198.7 +92: Time: 0.008 0.004 196.6 92: (ns/day) (hour/ns) -92: Performance: 102.076 0.235 +92: Performance: 193.566 0.124 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (13 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (9 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]: @@ -221151,23 +221171,23 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 5.3%. -92: The balanceable part of the MD step is 37%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 2.0%. +92: Average load imbalance: 2.8%. +92: The balanceable part of the MD step is 39%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 1.1%. 92: 92: -92: NOTE: 45 % of the run time was spent communicating energies, +92: NOTE: 43 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.013 0.007 197.3 +92: Time: 0.009 0.004 197.0 92: (ns/day) (hour/ns) -92: Performance: 117.440 0.204 +92: Performance: 175.490 0.137 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (12 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (10 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 @@ -221232,18 +221252,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 46 % of the run time was spent communicating energies, +92: NOTE: 43 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.016 0.008 197.5 +92: Time: 0.007 0.004 195.9 92: (ns/day) (hour/ns) -92: Performance: 94.598 0.254 +92: Performance: 206.856 0.116 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (19 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (14 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: @@ -221306,18 +221326,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 48 % of the run time was spent communicating energies, +92: NOTE: 43 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.030 0.015 199.0 +92: Time: 0.008 0.004 196.3 92: (ns/day) (hour/ns) -92: Performance: 51.066 0.470 +92: Performance: 196.375 0.122 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (26 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (14 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 @@ -221382,18 +221402,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 46 % of the run time was spent communicating energies, +92: NOTE: 43 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.014 0.007 197.6 +92: Time: 0.007 0.004 196.0 92: (ns/day) (hour/ns) -92: Performance: 106.110 0.226 +92: Performance: 205.106 0.117 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (18 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (14 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: @@ -221456,18 +221476,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 45 % of the run time was spent communicating energies, +92: NOTE: 43 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.013 0.006 197.3 +92: Time: 0.009 0.004 195.4 92: (ns/day) (hour/ns) -92: Performance: 121.607 0.197 +92: Performance: 175.888 0.136 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (18 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (15 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 @@ -221532,18 +221552,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 48 % of the run time was spent communicating energies, +92: NOTE: 43 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.046 0.023 198.9 +92: Time: 0.007 0.004 196.4 92: (ns/day) (hour/ns) -92: Performance: 33.931 0.707 +92: Performance: 208.949 0.115 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (35 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (14 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: @@ -221606,18 +221626,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 45 % of the run time was spent communicating energies, +92: NOTE: 43 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.014 0.007 197.3 +92: Time: 0.008 0.004 196.5 92: (ns/day) (hour/ns) -92: Performance: 109.648 0.219 +92: Performance: 192.237 0.125 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (20 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (14 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: @@ -221680,18 +221700,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 46 % of the run time was spent communicating energies, +92: NOTE: 43 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.013 0.007 198.5 +92: Time: 0.008 0.004 197.6 92: (ns/day) (hour/ns) -92: Performance: 117.025 0.205 +92: Performance: 199.376 0.120 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (17 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (14 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/22 @@ -221768,14 +221788,14 @@ 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.011 0.006 196.7 +92: Time: 0.007 0.004 195.8 92: (ns/day) (hour/ns) -92: Performance: 134.102 0.179 +92: Performance: 215.451 0.111 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (22 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (18 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: @@ -221836,18 +221856,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 48 % of the run time was spent communicating energies, +92: NOTE: 44 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.035 0.018 198.9 +92: Time: 0.008 0.004 196.6 92: (ns/day) (hour/ns) -92: Performance: 44.246 0.542 +92: Performance: 182.512 0.131 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (35 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (19 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: @@ -221908,18 +221928,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 45 % of the run time was spent communicating energies, +92: NOTE: 44 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.013 0.007 197.1 +92: Time: 0.008 0.004 196.5 92: (ns/day) (hour/ns) -92: Performance: 119.477 0.201 +92: Performance: 194.908 0.123 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (22 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (18 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/31 @@ -221932,28 +221952,28 @@ 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/34 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 (0 ms) -92: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (419 ms total) +92: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (309 ms total) 92: 92: [----------] Global test environment tear-down -92: [==========] 37 tests from 2 test suites ran. (439 ms total) +92: [==========] 37 tests from 2 test suites ran. (331 ms total) 92: [ PASSED ] 37 tests. -92/92 Test #92: MdrunVirtualSiteTests ..................... Passed 0.45 sec +92/92 Test #92: MdrunVirtualSiteTests ..................... Passed 0.35 sec 100% tests passed, 0 tests failed out of 92 Label Time Summary: -GTest = 305.24 sec*proc (90 tests) -IntegrationTest = 109.49 sec*proc (29 tests) -MpiTest = 215.22 sec*proc (21 tests) -QuickGpuTest = 39.16 sec*proc (23 tests) -SlowGpuTest = 247.98 sec*proc (14 tests) -SlowTest = 191.93 sec*proc (14 tests) -UnitTest = 3.82 sec*proc (47 tests) +GTest = 174.32 sec*proc (90 tests) +IntegrationTest = 84.63 sec*proc (29 tests) +MpiTest = 103.40 sec*proc (21 tests) +QuickGpuTest = 25.49 sec*proc (23 tests) +SlowGpuTest = 130.66 sec*proc (14 tests) +SlowTest = 86.19 sec*proc (14 tests) +UnitTest = 3.50 sec*proc (47 tests) -Total Test time (real) = 182.31 sec +Total Test time (real) = 103.07 sec touch build-basic dh_testdir -LD_LIBRARY_PATH=/build/reproducible-path/gromacs-2025.2/build/mpi/lib /usr/bin/make -j40 -C build/mpi +LD_LIBRARY_PATH=/build/reproducible-path/gromacs-2025.2/build/mpi/lib /usr/bin/make -j42 -C build/mpi make[1]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/cmake -P /build/reproducible-path/gromacs-2025.2/build/mpi/CMakeFiles/VerifyGlobs.cmake /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.2 -B/build/reproducible-path/gromacs-2025.2/build/mpi --check-build-system CMakeFiles/Makefile.cmake 0 @@ -221964,175 +221984,175 @@ /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 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/build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/errhandler.cpp +cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/mpi/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/mpi/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT 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CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/tmpi_malloc.cpp -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/atomic.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/bwlzh.c -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/lmfit/lmmin.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/lock.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/bwt.c -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/mpi/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/mpi/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/pthreads.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/mdrun.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/parser.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/gmx.cpp.o -MF CMakeFiles/gmx_objlib.dir/gmx.cpp.o.d -o CMakeFiles/gmx_objlib.dir/gmx.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/gmx.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/filenameoptionmanager.cpp /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make 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/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion 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-Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/tmpi_malloc.cpp +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr_float.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/options.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/eigensolver.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr_stdio.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsassigner.cpp.o -MF CMakeFiles/options.dir/optionsassigner.cpp.o.d -o CMakeFiles/options.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/optionsassigner.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/gmx_arpack.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/lock.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o 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src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/pthreads.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/energyanalysis && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 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-Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/bwt.c +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c 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-Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_histogram.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/filenameoptionmanager.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 0%] Built target release-version-info +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/lz77.c +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/merge_sort.c +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/mtf.c +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/rle.c +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_histogram.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_histogram_reweight_amd.cpp -[ 2%] Built target thread_mpi +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/options.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/tng_compress.c cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_meta.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/vals16.c +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsassigner.cpp.o -MF CMakeFiles/options.dir/optionsassigner.cpp.o.d -o CMakeFiles/options.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/optionsassigner.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsection.cpp.o -MF CMakeFiles/options.dir/optionsection.cpp.o.d -o CMakeFiles/options.dir/optionsection.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/optionsection.cpp +[ 0%] Built target internal_rpc_xdr +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/warnmalloc.c cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_opes.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_restraint.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsvisitor.cpp.o -MF CMakeFiles/options.dir/optionsvisitor.cpp.o.d -o CMakeFiles/options.dir/optionsvisitor.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/optionsvisitor.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/timeunitmanager.cpp.o -MF CMakeFiles/options.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/timeunitmanager.cpp +[ 2%] Built target thread_mpi cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_alchlambda.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_angles.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -MF 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/usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/xtc2.c cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/xtc3.c -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_apath.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_combination.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_coordnums.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/lib/tng_io.c cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/lib/md5.c -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/treesupport.cpp.o -MF CMakeFiles/options.dir/treesupport.cpp.o.d -o CMakeFiles/options.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/treesupport.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_distances.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_gpath.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_neuralnetwork.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [ 4%] Built target gmx_objlib cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_protein.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_rotations.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_torchann.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 4%] Built target energyanalysis cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_volmaps.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvardeps.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvargrid.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 4%] Built target energyanalysis cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarmodule.cpp -[ 4%] Built target mdrun_objlib cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarparams.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 4%] Built target lmfit_objlib cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarparse.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy_io.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 4%] Built target mdrun_objlib cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy_replicas.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy_system.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 4%] Built target lmfit_objlib cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy_tcl.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy_volmaps.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvars_memstream.cpp @@ -222144,6 +222164,8 @@ cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarvalue.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/nr_jacobi.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 4%] Built target scanner +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [ 4%] Built target linearalgebra /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' @@ -222158,8 +222180,6 @@ cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/pullutil.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/transformationcoordinate.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 4%] Built target scanner -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [ 6%] Built target tng_io_obj make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [ 8%] Built target options @@ -222172,25 +222192,25 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/andersentemperaturecoupling.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/decidegpuusage.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include 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-I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/forceelement.cpp.o -MF CMakeFiles/modularsimulator.dir/forceelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/forceelement.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/forceelement.cpp @@ -223044,44 +223064,44 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 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/usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/context.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/box.cpp.o -MF CMakeFiles/nblib.dir/box.cpp.o.d -o CMakeFiles/nblib.dir/box.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/box.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -MF CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o.d -o CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/gmxcalculatorcpu.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/exceptions.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -MF CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o.d -o CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/gmxcalculatorcpu.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 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api/nblib/CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -MF CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o.d -o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/nbnxmsetuphelpers.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include 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CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/workflow.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topology.cpp.o -MF CMakeFiles/nblib.dir/topology.cpp.o.d -o CMakeFiles/nblib.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/topology.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tpr.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/tpr.cpp.o -MF CMakeFiles/nblib.dir/tpr.cpp.o.d -o CMakeFiles/nblib.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tpr.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/virials.cpp.o -MF CMakeFiles/nblib.dir/virials.cpp.o.d -o CMakeFiles/nblib.dir/virials.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/virials.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/calculator.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/transformations.cpp @@ -223099,22 +223119,22 @@ /usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/depend /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -MD -MT python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o -MF CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o.d -o CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp/sessionresources.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/launch_0_2_1.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/launch_0_2_1.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/launch_0_2_1.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp/launch_0_2_1.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/module.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/module.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/module.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp/module.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/export_context.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/export_context.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/export_context.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp/export_context.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/export_system.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/export_system.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/export_system.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp/export_system.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/export_tprfile.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/export_tprfile.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/export_tprfile.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp/export_tprfile.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/gmxpy_exceptions.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/gmxpy_exceptions.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/gmxpy_exceptions.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp/gmxpy_exceptions.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -MD -MT python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o -MF CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o.d -o CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp/sessionresources.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/pycontext.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/pycontext.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/pycontext.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp/pycontext.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/pysystem.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/pysystem.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/pysystem.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp/pysystem.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp/wrapped_exceptions_0_3_1.cpp @@ -223135,12 +223155,12 @@ cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -MD -MT python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o -MF CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o.d -o CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp/ensemblepotential.cpp +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -MD -MT python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/nullpotential.cpp.o -MF CMakeFiles/gmxapi_extension_test.dir/nullpotential.cpp.o.d -o CMakeFiles/gmxapi_extension_test.dir/nullpotential.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp/nullpotential.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -MD -MT python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o -MF CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o.d -o CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp/ensemblepotential.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -P CMakeFiles/gmxapi_extension_test.dir/cmake_clean_target.cmake cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension_test.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../../lib/libgmxapi_extension_test.a CMakeFiles/gmxapi_extension_test.dir/nullpotential.cpp.o @@ -223182,11 +223202,11 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -MF CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o.d -o CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/samples/methane-water-integration.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/samples/argon-forces-integration.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/argon-forces-integration.dir/link.txt --verbose=1 @@ -223200,7 +223220,7 @@ make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.2/build/mpi/CMakeFiles 0 make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -j40 -C build/mpi-dp +/usr/bin/make -j42 -C build/mpi-dp make[1]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.2 -B/build/reproducible-path/gromacs-2025.2/build/mpi-dp --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.2/build/mpi-dp/CMakeFiles /build/reproducible-path/gromacs-2025.2/build/mpi-dp//CMakeFiles/progress.marks @@ -223211,171 +223231,171 @@ /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp 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src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 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/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi-dp 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-make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/selection && /usr/bin/mpicxx 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directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H 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src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/scanner.cpp /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr_array.cpp +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/lmfit/lmmin.cpp +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/errhandler.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr_float.cpp -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/tmpi_malloc.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/lmfit/lmmin.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/bwlzh.c -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 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CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/bwt.c -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/eigensolver.cpp -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/coder.c -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override 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-I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/energyterm.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/abstractoption.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/atomic.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/energyanalysis && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/fixpoint.c -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 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/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr_array.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/lock.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/scanner.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -[ 0%] Built target thread_mpi +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/huffman.c cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_histogram.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 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-Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/xtc2.c -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/xtc3.c -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/lib/tng_io.c -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/lib/md5.c +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/huffmem.c +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/mpi-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/mpi-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_histogram_reweight_amd.cpp +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/eigensolver.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_meta.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/lz77.c +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/gmx_arpack.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override 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/build/reproducible-path/gromacs-2025.2/src/gromacs/options/abstractsection.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/gmx.cpp.o -MF CMakeFiles/gmx_objlib.dir/gmx.cpp.o.d -o CMakeFiles/gmx_objlib.dir/gmx.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/gmx.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/matrix.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/basicoptions.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +[ 0%] Built target release-version-info +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -Wno-old-style-cast 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/build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/tng_compress.c cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_alchlambda.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. 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CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_combination.cpp +[ 0%] Built target thread_mpi cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_coordnums.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx 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src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_gpath.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_neuralnetwork.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_protein.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/vals16.c cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/warnmalloc.c cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o -MF 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-o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/widemuldiv.c +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers 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src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/xtc2.c +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -MF 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CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/lib/tng_io.c cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_volmaps.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvardeps.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +[ 0%] Built target gmx_objlib +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/options.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsassigner.cpp.o -MF CMakeFiles/options.dir/optionsassigner.cpp.o.d -o CMakeFiles/options.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/optionsassigner.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/lib/md5.c +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsection.cpp.o -MF CMakeFiles/options.dir/optionsection.cpp.o.d -o CMakeFiles/options.dir/optionsection.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/optionsection.cpp [ 0%] Built target energyanalysis -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvardeps.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvargrid.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsvisitor.cpp.o -MF CMakeFiles/options.dir/optionsvisitor.cpp.o.d -o CMakeFiles/options.dir/optionsvisitor.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/optionsvisitor.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' [ 0%] Built target lmfit_objlib -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvargrid.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarmodule.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarparams.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarparse.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/timeunitmanager.cpp.o -MF CMakeFiles/options.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/timeunitmanager.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -[ 0%] Built target mdrun_objlib +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarparse.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/treesupport.cpp.o -MF CMakeFiles/options.dir/treesupport.cpp.o.d -o CMakeFiles/options.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/treesupport.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy.cpp +[ 0%] Built target mdrun_objlib cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy_io.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy_replicas.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy_system.cpp @@ -223433,8 +223453,8 @@ cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -MF CMakeFiles/taskassignment.dir/resourcedivision.cpp.o.d -o CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/resourcedivision.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include 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-Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/taskassignment.cpp.o -MF CMakeFiles/taskassignment.dir/taskassignment.cpp.o.d -o CMakeFiles/taskassignment.dir/taskassignment.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/taskassignment.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src 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-Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/constraintelement.cpp.o -MF CMakeFiles/modularsimulator.dir/constraintelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/constraintelement.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/constraintelement.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include 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/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/constraintelement.cpp.o -MF CMakeFiles/modularsimulator.dir/constraintelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/constraintelement.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/constraintelement.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/domdechelper.cpp.o -MF CMakeFiles/modularsimulator.dir/domdechelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/domdechelper.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/domdechelper.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/energydata.cpp.o -MF CMakeFiles/modularsimulator.dir/energydata.cpp.o.d -o CMakeFiles/modularsimulator.dir/energydata.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/energydata.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -MF CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/expandedensembleelement.cpp @@ -224294,40 +224314,40 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/resourceassignment.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/context.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/exceptions.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/gmxapi.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/md.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/box.cpp.o -MF CMakeFiles/nblib.dir/box.cpp.o.d -o CMakeFiles/nblib.dir/box.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/box.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/mdmodule.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/resourceassignment.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -MF CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o.d -o CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/gmxcalculatorcpu.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/mdsignals.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/integrator.cpp.o -MF CMakeFiles/nblib.dir/integrator.cpp.o.d -o CMakeFiles/nblib.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/integrator.cpp -cd 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-I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/interactions.cpp.o -MF CMakeFiles/nblib.dir/interactions.cpp.o.d -o CMakeFiles/nblib.dir/interactions.cpp.o -c 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-I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/molecules.cpp.o -MF CMakeFiles/nblib.dir/molecules.cpp.o.d -o 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/build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/system.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/system.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/system.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/system.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particlesequencer.cpp.o -MF CMakeFiles/nblib.dir/particlesequencer.cpp.o.d -o CMakeFiles/nblib.dir/particlesequencer.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/particlesequencer.cpp +cd 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topology.cpp.o -MF CMakeFiles/nblib.dir/topology.cpp.o.d -o CMakeFiles/nblib.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/topology.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp 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-I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/calculator.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/transformations.cpp @@ -224355,24 +224375,24 @@ cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib/samples && /usr/bin/mpicxx -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/samples/argon-forces-integration.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib/samples && /usr/bin/mpicxx -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -MF CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o.d -o CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/samples/methane-water-integration.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/argon-forces-integration.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/methane-water-integration.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/argon-forces-integration.dir/link.d "CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o" -o ../../../bin/argon-forces-integration ../../../lib/libnblib_gmx.so.0.1.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -Wl,-rpath-link,/build/reproducible-path/gromacs-2025.2/build/mpi-dp/lib -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/methane-water-integration.dir/link.d "CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o" -o ../../../bin/methane-water-integration ../../../lib/libnblib_gmx.so.0.1.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -Wl,-rpath-link,/build/reproducible-path/gromacs-2025.2/build/mpi-dp/lib -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' [100%] Built target argon-forces-integration +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/methane-water-integration.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/methane-water-integration.dir/link.d "CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o" -o ../../../bin/methane-water-integration ../../../lib/libnblib_gmx.so.0.1.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -Wl,-rpath-link,/build/reproducible-path/gromacs-2025.2/build/mpi-dp/lib +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' [100%] Built target methane-water-integration make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.2/build/mpi-dp/CMakeFiles 0 make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -LD_LIBRARY_PATH=/build/reproducible-path/gromacs-2025.2/build/mpi/lib /usr/bin/make -j40 -C build/mpi tests +LD_LIBRARY_PATH=/build/reproducible-path/gromacs-2025.2/build/mpi/lib /usr/bin/make -j42 -C build/mpi tests make[1]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/cmake -P /build/reproducible-path/gromacs-2025.2/build/mpi/CMakeFiles/VerifyGlobs.cmake /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.2 -B/build/reproducible-path/gromacs-2025.2/build/mpi --check-build-system CMakeFiles/Makefile.cmake 0 @@ -224388,35 +224408,35 @@ /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend /usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" @@ -224428,83 +224448,78 @@ cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/mpi/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/mpi/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/googletest/googletest && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -Dgtest_EXPORTS -I/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -I/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/src/gtest-all.cc make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +make[4]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/googletest/googletest && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -Dgtest_EXPORTS -I/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -I/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/src/gtest-all.cc -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. +make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 1%] Built target linearalgebra -[ 2%] Built target tng_io_obj -[ 2%] Built target lmfit_objlib -[ 4%] Built target gmx_objlib -[ 2%] Built target internal_rpc_xdr +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 0%] Built target internal_rpc_xdr +[ 0%] Built target lmfit_objlib +[ 1%] Built target thread_mpi +[ 2%] Built target gmx_objlib [ 2%] Built target scanner +[ 2%] Built target linearalgebra +[ 2%] Built target mdrun_objlib [ 2%] Built target energyanalysis -[ 4%] Built target thread_mpi /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 4%] Built target tng_io_obj make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [ 4%] Built target release-version-info -[ 4%] Built target mdrun_objlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. +[ 5%] Built target options make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 5%] Built target options [ 5%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend @@ -224512,19 +224527,24 @@ cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" -[ 8%] Built target colvars_objlib +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 8%] Built target taskassignment -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 9%] Built target modularsimulator +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 5%] Built target taskassignment +[ 8%] Built target modularsimulator +[ 9%] Built target colvars_objlib /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/CMakeFiles/libgromacs.dir/DependInfo.cmake "--color=" @@ -224544,32 +224564,32 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build -/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 60%] Built target gmxapi -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/depend +/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build [ 60%] Built target gmx /usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 60%] Built target gmxapi make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/tests && /build/reproducible-path/gromacs-2025.2/build/mpi/bin/gmx_mpi -quiet grompp -f /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/tests/grompp.mdp -c /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc2.gro -p /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc2.top +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/DependInfo.cmake "--color=" [ 61%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend @@ -224578,31 +224598,32 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build +[ 61%] Built target gmxapi_extension_resources make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 61%] Built target methane-water-integration -[ 61%] Built target gmxapi_extension_resources -[ 61%] Built target argon-forces-integration /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/DependInfo.cmake "--color=" +[ 61%] Built target methane-water-integration +[ 61%] Built target argon-forces-integration make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 61%] Built target gmxapi_extension_ensemblepotential Generating 1-4 interactions: fudge = 0.5 Number of degrees of freedom in T-Coupling group rest is 9.00 The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -224619,8 +224640,7 @@ There were 2 NOTEs -[ 61%] Built target gmxapi_extension_ensemblepotential -Setting the LD random seed to 2079145851 +Setting the LD random seed to -296308005 Generated 3 of the 3 non-bonded parameter combinations @@ -224657,9 +224677,9 @@ make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/external/googletest/googlemock/CMakeFiles/gmock.dir/build.make src/external/googletest/googlemock/CMakeFiles/gmock.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest_main.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest_main.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/googletest/googlemock && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CAN_STREAM_RESULTS=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -D_GNU_SOURCE=1 -Dgmock_EXPORTS -I/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -I/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -Wno-deprecated-copy -MD -MT src/external/googletest/googlemock/CMakeFiles/gmock.dir/src/gmock-all.cc.o -MF CMakeFiles/gmock.dir/src/gmock-all.cc.o.d -o CMakeFiles/gmock.dir/src/gmock-all.cc.o -c /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/src/gmock-all.cc -/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest_main.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest_main.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/googletest/googletest && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -Dgtest_main_EXPORTS -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest_main.dir/src/gtest_main.cc.o -MF CMakeFiles/gtest_main.dir/src/gtest_main.cc.o.d -o CMakeFiles/gtest_main.dir/src/gtest_main.cc.o -c /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/src/gtest_main.cc cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/googletest/googletest && /usr/bin/cmake -E cmake_link_script CMakeFiles/gtest_main.dir/link.txt --verbose=1 @@ -224675,12 +224695,12 @@ cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/build /usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -I/build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/tests -I/build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fvisibility=hidden -MD -MT python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o -MF CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o.d -o CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/tests/test_bounding_restraint.cpp +/usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -I/build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/tests -I/build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fvisibility=hidden -MD -MT python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/test_histogram.cpp.o -MF CMakeFiles/gmxapi_extension_histogram-test.dir/test_histogram.cpp.o.d -o CMakeFiles/gmxapi_extension_histogram-test.dir/test_histogram.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/tests/test_histogram.cpp +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -I/build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/tests -I/build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fvisibility=hidden -MD -MT python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o -MF CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o.d -o CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/tests/test_bounding_restraint.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension_histogram-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxapi_extension_histogram-test.dir/link.d "CMakeFiles/gmxapi_extension_histogram-test.dir/test_histogram.cpp.o" -o ../../../bin/gmxapi_extension_histogram-test ../../../lib/libgmxapi_extension_ensemblepotential.a ../../../lib/libgtest_main.so.1.13.0 ../../../lib/libgmxapi_extension_resources.a ../../../lib/libgmxapi_mpi.so.0.4.0 ../../../lib/libgtest.so.1.13.0 -Wl,-rpath-link,/build/reproducible-path/gromacs-2025.2/build/mpi/lib make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' @@ -224737,708 +224757,607 @@ /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/depend /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/depend /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/depend -/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend -/usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/depend -/usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend +/usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/testutils/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/testutils/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/testutils/tests/CMakeFiles/testutils-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/testutils/tests /build/reproducible-path/gromacs-2025.2/build/mpi 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src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/depend +/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests/CMakeFiles/utility-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/depend +/usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/awh/tests 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/usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/depend -/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/depend +/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/depend -/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/depend +/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && 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&& /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/tests 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src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/depend +/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/depend +/usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/depend +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/depend /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/fft/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fft/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fft/tests/CMakeFiles/fft-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/depend -/usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/depend -/usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/depend -/usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/depend -/usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/depend -/usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/depend -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests/CMakeFiles/math-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/fft/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fft/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fft/tests/CMakeFiles/fft-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build.make src/gromacs/timing/tests/CMakeFiles/timing-test.dir/depend -/usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/depend -/usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/depend -/usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/depend -/usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests/CMakeFiles/math-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/depend +/usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/compat/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/compat/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/compat/tests/CMakeFiles/compat-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/depend +/usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options/tests/CMakeFiles/options-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/topology/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/topology/tests/CMakeFiles/topology-test.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -MF CMakeFiles/applied_forces-test.dir/electricfield.cpp.o.d -o CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/tests/electricfield.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix 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-Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o -MF CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o.d -o CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/tests/pairlist.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build -/usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build +/usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdspan/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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'/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include 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-Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -MF CMakeFiles/random-test.dir/exponentialdistribution.cpp.o.d -o CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/random/tests/exponentialdistribution.cpp -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pulling/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" 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/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/tests/pull.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/base.cpp.o -MF CMakeFiles/simd-test.dir/base.cpp.o.d -o CMakeFiles/simd-test.dir/base.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/base.cpp -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/compat/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/mp11.cpp.o -MF CMakeFiles/compat-test.dir/mp11.cpp.o.d -o CMakeFiles/compat-test.dir/mp11.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/compat/tests/mp11.cpp -/usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pbcutil/tests && /usr/bin/mpicxx 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/tables/tests/CMakeFiles/table-test.dir/splinetable.cpp.o -MF CMakeFiles/table-test.dir/splinetable.cpp.o.d -o CMakeFiles/table-test.dir/splinetable.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/tables/tests/splinetable.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build.make src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build +/usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/timing/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/timing/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/timing/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/refdata_tests.cpp.o -MF CMakeFiles/testutils-test.dir/refdata_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/refdata_tests.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/tests/refdata_tests.cpp +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build +/usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build /usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build 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src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build /usr/bin/make -f src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build.make src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build -/usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" 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-MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -MF CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o.d -o CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/calc_verletbuf.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include 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-MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/colvars/tests/colvars.cpp -/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/plumed/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/build +/usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build +/usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build +/usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/hardware/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 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/build/reproducible-path/gromacs-2025.2/src/gromacs/hardware/tests/cpuinfo.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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-MT src/gromacs/options/tests/CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o -MF CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o.d -o CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/tests/abstractoptionstorage.cpp +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pbcutil/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/com.cpp.o -MF CMakeFiles/pbcutil-test.dir/com.cpp.o.d -o CMakeFiles/pbcutil-test.dir/com.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/tests/com.cpp +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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'/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tables/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tables/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/gammadistribution.cpp.o -MF CMakeFiles/random-test.dir/gammadistribution.cpp.o.d -o CMakeFiles/random-test.dir/gammadistribution.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/random/tests/gammadistribution.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nbnxm-gpu-test.dir/link.d "CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o" "CMakeFiles/nbnxm-gpu-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-gpu-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 64%] Built target nbnxm-gpu-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/mshift.cpp.o -MF CMakeFiles/pbcutil-test.dir/mshift.cpp.o.d -o CMakeFiles/pbcutil-test.dir/mshift.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/tests/mshift.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/domdec/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o -MF CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gpu_utils/tests/pinnedmemorychecker.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o -MF CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gpu_utils/tests/devicetransfers.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/plumed/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/plumed_applied_forces-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/testutils-mpi-test.dir/link.d "CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o" "CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-mpi-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 64%] Built target testutils-mpi-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pbcutil/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/pbc.cpp.o -MF CMakeFiles/pbcutil-test.dir/pbc.cpp.o.d -o CMakeFiles/pbcutil-test.dir/pbc.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/tests/pbc.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/timing-test.dir/link.d "CMakeFiles/timing-test.dir/timing.cpp.o" "CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/timing-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [ 64%] Built target timing-test cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/testutils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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testutils-mpi-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/testutils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/terminationhelper.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/qmmm/tests/qmmmoptions.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/domdec-test.dir/link.d "CMakeFiles/domdec-test.dir/hashedmap.cpp.o" "CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o" "CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection 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../../../../bin/compat-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +[ 64%] Built target domdec-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o -MF CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gpu_utils/tests/hostallocator.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/taskassignment/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/taskassignment-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. 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/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/ewald/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o -MF CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests/pmesolvetest.cpp [ 65%] Built target pull-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/hardware/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/booltype.cpp.o -MF CMakeFiles/utility-test.dir/booltype.cpp.o.d -o CMakeFiles/utility-test.dir/booltype.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/booltype.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/taskassignment-test.dir/link.d "CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o" "CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o ../CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o ../CMakeFiles/taskassignment.dir/findallgputasks.cpp.o ../CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o ../CMakeFiles/taskassignment.dir/resourcedivision.cpp.o ../CMakeFiles/taskassignment.dir/taskassignment.cpp.o ../CMakeFiles/taskassignment.dir/usergpuids.cpp.o -o ../../../../bin/taskassignment-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 65%] Built target taskassignment-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/domdec-test.dir/link.d "CMakeFiles/domdec-test.dir/hashedmap.cpp.o" "CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o" "CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include 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-DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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'/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 65%] Built target domdec-test +/usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o -MF CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o.d -o CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/tests/checkpointdata.cpp +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include 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/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib_test_infrastructure.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/hardware/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include 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/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/testutils-test.dir/link.d "CMakeFiles/testutils-test.dir/interactivetest.cpp.o" "CMakeFiles/testutils-test.dir/naming.cpp.o" "CMakeFiles/testutils-test.dir/refdata_tests.cpp.o" "CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o" "CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o" "CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 65%] Built target testutils-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biasgrid.cpp.o 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection 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Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [ 66%] Built target fft-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/nnpot/tests/nnpotforceprovider.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biasstate.cpp.o -MF CMakeFiles/awh-test.dir/biasstate.cpp.o.d -o CMakeFiles/awh-test.dir/biasstate.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/tests/biasstate.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/testutils-test.dir/link.d "CMakeFiles/testutils-test.dir/interactivetest.cpp.o" "CMakeFiles/testutils-test.dir/naming.cpp.o" "CMakeFiles/testutils-test.dir/refdata_tests.cpp.o" "CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o" 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask32.cpp.o -MF CMakeFiles/utility-test.dir/bitmask32.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask32.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/bitmask32.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/qmmm/tests/qmmm.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/cstringutil.cpp.o -MF CMakeFiles/utility-test.dir/cstringutil.cpp.o.d -o CMakeFiles/utility-test.dir/cstringutil.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/cstringutil.cpp +[ 66%] Built target nnpot_applied_forces-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/ewald/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -MF CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o.d -o 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/option.cpp.o -MF CMakeFiles/options-test.dir/option.cpp.o.d -o CMakeFiles/options-test.dir/option.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/tests/option.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/table-test.dir/link.d "CMakeFiles/table-test.dir/splinetable.cpp.o" "CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/table-test ../../../../lib/libtestutils.a 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o -MF CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o.d -o CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/exponentialmovingaverage.cpp +/usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/compat/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/compat/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/compat/tests/CMakeFiles/compat-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 66%] Built target nblib_test_infrastructure -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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/build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/tests/friction_metric.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/ewald/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests/pmetestcommon.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/convparm.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pbcutil-test.dir/link.d "CMakeFiles/pbcutil-test.dir/com.cpp.o" "CMakeFiles/pbcutil-test.dir/mshift.cpp.o" "CMakeFiles/pbcutil-test.dir/pbc.cpp.o" "CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o" "CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pbcutil-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 69%] Built target pbcutil-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/ewald/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" 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src/gromacs/math/tests/CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o -MF CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o.d -o CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/exponentialmovingaverage.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tables/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/table-test.dir/link.txt --verbose=1 /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/depend -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxana/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxana-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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'/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/editconf.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nnpot_applied_forces-test.dir/link.d "CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nnpot_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 69%] Built target nnpot_applied_forces-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/genconf.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/genion.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxana-test.dir/link.d "CMakeFiles/gmxana-test.dir/entropy.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o" "CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxana-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/table-test.dir/link.d "CMakeFiles/table-test.dir/splinetable.cpp.o" "CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/table-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 69%] Built target gmxana-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -MF CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o.d -o CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/energydrifttracker.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/topology/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/mtop.cpp.o -MF CMakeFiles/topology-test.dir/mtop.cpp.o.d -o CMakeFiles/topology-test.dir/mtop.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/mtop.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxana/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxana/tests/gmx_mindist.cpp +[ 66%] Built target table-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar_util.cpp.o -MF CMakeFiles/simd-test.dir/scalar_util.cpp.o.d -o CMakeFiles/simd-test.dir/scalar_util.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/scalar_util.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nonbonded-fep-test.dir/link.txt --verbose=1 cd 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/build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/gen_maxwell_velocities.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/listed_forces-test.dir/link.d "CMakeFiles/listed_forces-test.dir/bonded.cpp.o" "CMakeFiles/listed_forces-test.dir/pairs.cpp.o" "CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o" "CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/listed_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +[ 66%] Built target nonbonded-fep-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxana/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar_math.cpp.o -MF CMakeFiles/simd-test.dir/scalar_math.cpp.o.d -o CMakeFiles/simd-test.dir/scalar_math.cpp.o -c 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/cstringutil.cpp.o -MF CMakeFiles/utility-test.dir/cstringutil.cpp.o.d -o CMakeFiles/utility-test.dir/cstringutil.cpp.o -c 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem 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CMakeFiles/simd-test.dir/simd.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/grompp_directives.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -MF CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o.d -o CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/fixedcapacityvector.cpp +[ 68%] Built target colvars_applied_forces-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/editconf.cpp /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/depend -/usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp +/usr/bin/ar qc ../../../../lib/libmdrun_test_infrastructure.a CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o +/usr/bin/ranlib ../../../../lib/libmdrun_test_infrastructure.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/functions.cpp.o -MF CMakeFiles/math-test.dir/functions.cpp.o.d -o CMakeFiles/math-test.dir/functions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/functions.cpp +[ 69%] Built target mdrun_test_infrastructure +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energyoutput.cpp.o -MF CMakeFiles/mdlib-test.dir/energyoutput.cpp.o.d -o CMakeFiles/mdlib-test.dir/energyoutput.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/energyoutput.cpp +/usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/depend +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection 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-Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests/mock_datamodule.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/hardware-test.dir/link.d "CMakeFiles/hardware-test.dir/cpuinfo.cpp.o" "CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/device_management.cpp.o" "CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/hardware-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrog.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrog.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrog.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/leapfrog.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/coordinateio/tests 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestdata.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/settletestdata.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/random/tests && /usr/bin/cmake -E cmake_link_script 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nbnxm-test.dir/link.d "CMakeFiles/nbnxm-test.dir/exclusions.cpp.o" "CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o" "CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o" "CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o" "CMakeFiles/nbnxm-test.dir/testsystem.cpp.o" "CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 78%] Built target pdb2gmx1-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/textwriter.cpp.o -MF CMakeFiles/utility-test.dir/textwriter.cpp.o.d -o CMakeFiles/utility-test.dir/textwriter.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/textwriter.cpp -cd 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/build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/typetraits.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/gausstransform.cpp.o -MF CMakeFiles/math-test.dir/gausstransform.cpp.o.d -o CMakeFiles/math-test.dir/gausstransform.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/gausstransform.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 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+cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external 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/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/awh-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/correlations-test.dir/link.d "CMakeFiles/correlations-test.dir/autocorr.cpp.o" "CMakeFiles/correlations-test.dir/correlationdataset.cpp.o" "CMakeFiles/correlations-test.dir/expfit.cpp.o" "CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o" "CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/correlations-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setatoms.cpp.o -MF CMakeFiles/coordinateio-test.dir/setatoms.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setatoms.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/tests/setatoms.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o -MF CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o.d -o CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/tests/multipletimestepping.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/awh-test.dir/link.d "CMakeFiles/awh-test.dir/awh_setup.cpp.o" 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +[ 74%] Built target awh-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/topology/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. 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src/gromacs/utility/tests/CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -MF CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o.d -o CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/keyvaluetreeserializer.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx1-test.dir/link.d "CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx1-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/energyanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/energyanalysis-test.dir/link.txt --verbose=1 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 76%] Built target pdb2gmx1-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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'/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/checkpoint.cpp.o -MF CMakeFiles/fileio-test.dir/checkpoint.cpp.o.d -o CMakeFiles/fileio-test.dir/checkpoint.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/checkpoint.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/correlationfunctions/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/correlations-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/confio.cpp.o -MF CMakeFiles/fileio-test.dir/confio.cpp.o.d -o CMakeFiles/fileio-test.dir/confio.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/confio.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/energyanalysis-test.dir/link.d "CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o" 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest 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/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd_vector_operations.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/convert-tpr.cpp.o -MF CMakeFiles/tool-test.dir/convert-tpr.cpp.o.d -o CMakeFiles/tool-test.dir/convert-tpr.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/tools/tests/convert-tpr.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx2-test.dir/link.d "CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx2-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 78%] Built target pdb2gmx2-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/helpwriting.cpp.o -MF CMakeFiles/tool-test.dir/helpwriting.cpp.o.d -o CMakeFiles/tool-test.dir/helpwriting.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/tools/tests/helpwriting.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/correlations-test.dir/link.d "CMakeFiles/correlations-test.dir/autocorr.cpp.o" "CMakeFiles/correlations-test.dir/correlationdataset.cpp.o" "CMakeFiles/correlations-test.dir/expfit.cpp.o" "CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o" "CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/correlations-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +[ 76%] Built target pdb2gmx2-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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../../../../bin/gpu_utils-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 76%] Built target gpu_utils-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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/usr/bin/cmake -E cmake_link_script CMakeFiles/tool-test-with-leaks.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx3-test.dir/link.d "CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx3-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/filetypes.cpp +[ 76%] Built target pdb2gmx3-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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-MT src/gromacs/random/tests/CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o -MF CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o.d -o CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/random/tests/uniformrealdistribution.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/matio.cpp.o -MF CMakeFiles/fileio-test.dir/matio.cpp.o.d -o CMakeFiles/fileio-test.dir/matio.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/matio.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/tool-test-with-leaks.dir/link.d "CMakeFiles/tool-test-with-leaks.dir/convert-tpr-with-leaks.cpp.o" "CMakeFiles/tool-test-with-leaks.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/tool-test-with-leaks ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 78%] Built target correlations-test +[ 76%] Built target tool-test-with-leaks +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem 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CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/simulationsignal.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/readinp.cpp.o -MF CMakeFiles/fileio-test.dir/readinp.cpp.o.d -o CMakeFiles/fileio-test.dir/readinp.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/readinp.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/topology-test.dir/link.d "CMakeFiles/topology-test.dir/atoms.cpp.o" "CMakeFiles/topology-test.dir/exclusionblocks.cpp.o" "CMakeFiles/topology-test.dir/idef.cpp.o" "CMakeFiles/topology-test.dir/index.cpp.o" 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/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external 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-Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o -MF CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/compressed_x_output.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/simd/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/simd-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o -MF CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/helpwriting.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o -MF CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o.d -o CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/fileioxdrserializer.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/depend -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/tool-test-with-leaks.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/tool-test-with-leaks.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/densityfittingmodule.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o -MF CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/helpwriting.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/simd-test.dir/link.d "CMakeFiles/simd-test.dir/base.cpp.o" "CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o" "CMakeFiles/simd-test.dir/scalar.cpp.o" "CMakeFiles/simd-test.dir/scalar_util.cpp.o" "CMakeFiles/simd-test.dir/scalar_math.cpp.o" "CMakeFiles/simd-test.dir/simd.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o" "CMakeFiles/simd-test.dir/simd_integer.cpp.o" "CMakeFiles/simd-test.dir/simd_math.cpp.o" "CMakeFiles/simd-test.dir/simd_memory.cpp.o" "CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/simd4.cpp.o" "CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd4_math.cpp.o" "CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/simd-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 78%] Built target simd-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/scope_guard.cpp.o -MF CMakeFiles/utility-test.dir/scope_guard.cpp.o.d -o CMakeFiles/utility-test.dir/scope_guard.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/scope_guard.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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/build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdtypes-test.dir/link.d "CMakeFiles/mdtypes-test.dir/enerdata.cpp.o" "CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o" "CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o" "CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o" "CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o" "CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdtypes-test 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection 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/build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/solvate.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include 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-Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/topdirs.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include 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-fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o -MF CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/trajectory_writing.cpp +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/options-test.dir/link.d 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx3-test.dir/link.d "CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx3-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 78%] Built target pdb2gmx3-test -[ 78%] Built target options-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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CMakeFiles/analysisdata-test-shared.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test-shared.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/poscalc.cpp.o -MF CMakeFiles/selection-test.dir/poscalc.cpp.o.d -o CMakeFiles/selection-test.dir/poscalc.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/tests/poscalc.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/selectioncollection.cpp.o -MF CMakeFiles/selection-test.dir/selectioncollection.cpp.o.d -o CMakeFiles/selection-test.dir/selectioncollection.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/tests/selectioncollection.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/random-test.dir/link.d "CMakeFiles/random-test.dir/exponentialdistribution.cpp.o" "CMakeFiles/random-test.dir/gammadistribution.cpp.o" "CMakeFiles/random-test.dir/normaldistribution.cpp.o" "CMakeFiles/random-test.dir/seed.cpp.o" "CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o" "CMakeFiles/random-test.dir/threefry.cpp.o" "CMakeFiles/random-test.dir/uniformintdistribution.cpp.o" "CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o" "CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/random-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/ar qc ../../../../lib/libanalysisdata-test-shared.a "CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" +/usr/bin/ranlib ../../../../lib/libanalysisdata-test-shared.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 78%] Built target analysisdata-test-shared +[ 80%] Built target random-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/typetraits.cpp.o -MF CMakeFiles/utility-test.dir/typetraits.cpp.o.d -o CMakeFiles/utility-test.dir/typetraits.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/typetraits.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src 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-Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/tool-test.dir/link.txt --verbose=1 /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && 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/build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/initialconstraints.cpp -[ 78%] Built target energyanalysis-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/termination.cpp.o -MF CMakeFiles/mdrun-io-test.dir/termination.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/termination.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/termination.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/dispersion_correction.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection 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/build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o -MF CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o.d -o CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/constantacceleration.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/depend -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/orires.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcserializer.cpp.o -MF CMakeFiles/fileio-test.dir/mrcserializer.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcserializer.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/mrcserializer.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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CMakeFiles/mdrun-modules-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/tool-test.dir/link.d "CMakeFiles/tool-test.dir/dump.cpp.o" "CMakeFiles/tool-test.dir/helpwriting.cpp.o" "CMakeFiles/tool-test.dir/make_ndx.cpp.o" "CMakeFiles/tool-test.dir/report_methods.cpp.o" "CMakeFiles/tool-test.dir/trjconv.cpp.o" "CMakeFiles/tool-test.dir/convert-tpr.cpp.o" "CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/tool-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -MF CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o.d -o CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/tabulated_bonded_interactions.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/simd-test.dir/link.d "CMakeFiles/simd-test.dir/base.cpp.o" "CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o" "CMakeFiles/simd-test.dir/scalar.cpp.o" "CMakeFiles/simd-test.dir/scalar_util.cpp.o" "CMakeFiles/simd-test.dir/scalar_math.cpp.o" "CMakeFiles/simd-test.dir/simd.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o" "CMakeFiles/simd-test.dir/simd_integer.cpp.o" "CMakeFiles/simd-test.dir/simd_math.cpp.o" "CMakeFiles/simd-test.dir/simd_memory.cpp.o" "CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/simd4.cpp.o" "CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd4_math.cpp.o" "CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/simd-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 80%] Built target simd-test +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/coordinateio-test.dir/link.d "CMakeFiles/coordinateio-test.dir/builder.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o" "CMakeFiles/coordinateio-test.dir/register.cpp.o" "CMakeFiles/coordinateio-test.dir/requirements.cpp.o" "CMakeFiles/coordinateio-test.dir/setatoms.cpp.o" "CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o" "CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o" "CMakeFiles/coordinateio-test.dir/settimestep.cpp.o" "CMakeFiles/coordinateio-test.dir/testmodule.cpp.o" "CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/coordinateio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o -MF CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o.d -o CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/updategroupscog.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 81%] Built target coordinateio-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/depend -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/depend -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/depend +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-modules-test.dir/link.d "CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o" "CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o" "CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-modules-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 81%] Built target mdrun-modules-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/normalmodes.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o -MF CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o.d -o CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/tpitest.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxpreprocess-test.dir/link.txt --verbose=1 +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include 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'/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/domain_decomposition.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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-Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/multisimtest.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD 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-DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-output-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -[ 81%] Built target mdlib-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-output-test.dir/link.d "CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o" "CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o" "CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o" "CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o" "CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-output-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 81%] Built target mdrun-output-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/settletestrunners_gpu.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o -MF CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o.d -o CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/wholemoleculetransform.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/depend -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/pmetest.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/depend @@ -225698,66 +225734,35 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make 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src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test-shared.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f 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/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/tool-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/coordinateio-test.dir/link.txt --verbose=1 +[ 82%] Built target options-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/DependInfo.cmake "--color=" -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/tool-test.dir/link.d "CMakeFiles/tool-test.dir/dump.cpp.o" "CMakeFiles/tool-test.dir/helpwriting.cpp.o" "CMakeFiles/tool-test.dir/make_ndx.cpp.o" "CMakeFiles/tool-test.dir/report_methods.cpp.o" "CMakeFiles/tool-test.dir/trjconv.cpp.o" "CMakeFiles/tool-test.dir/convert-tpr.cpp.o" "CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/tool-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.d "CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-single-rank-algorithms-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build -[ 82%] Built target tool-test make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/periodicactions.cpp -[ 84%] Built target mdrun-single-rank-algorithms-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/depend -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/periodicactions_constraints.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/expandedensemble.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/coordinateio-test.dir/link.d "CMakeFiles/coordinateio-test.dir/builder.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o" "CMakeFiles/coordinateio-test.dir/register.cpp.o" "CMakeFiles/coordinateio-test.dir/requirements.cpp.o" "CMakeFiles/coordinateio-test.dir/setatoms.cpp.o" "CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o" "CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o" "CMakeFiles/coordinateio-test.dir/settimestep.cpp.o" "CMakeFiles/coordinateio-test.dir/testmodule.cpp.o" "CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/coordinateio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-io-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-tpi-test.dir/link.txt --verbose=1 -[ 85%] Built target coordinateio-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/freeenergy.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/DependInfo.cmake "--color=" @@ -225765,56 +225770,84 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/pull.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/pull.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-io-test.dir/link.d "CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o" "CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o" "CMakeFiles/mdrun-io-test.dir/grompp.cpp.o" "CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o" "CMakeFiles/mdrun-io-test.dir/termination.cpp.o" "CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-io-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-tpi-test.dir/link.d "CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o" "CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-tpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/DependInfo.cmake "--color=" -[ 85%] Built target mdrun-tpi-test -[ 85%] Built target mdrun-io-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/depend -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/pull_rotation.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include 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-g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/freeenergy.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" 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/build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -isystem 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-MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" 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Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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/build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/virtualsites.cpp /usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd 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../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 84%] Built target mdrun-single-rank-algorithms-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/system.cpp.o -MF CMakeFiles/gmxapi-test.dir/system.cpp.o.d -o CMakeFiles/gmxapi-test.dir/system.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/system.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/version.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-tpi-test.dir/link.d "CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o" "CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-tpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 84%] Built target mdrun-tpi-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include 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-Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-io-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdlib-test.dir/link.d "CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o" "CMakeFiles/mdlib-test.dir/calcvir.cpp.o" "CMakeFiles/mdlib-test.dir/constr.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/ebin.cpp.o" "CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o" "CMakeFiles/mdlib-test.dir/energyoutput.cpp.o" "CMakeFiles/mdlib-test.dir/expanded.cpp.o" "CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o" "CMakeFiles/mdlib-test.dir/langevin.cpp.o" "CMakeFiles/mdlib-test.dir/langevintestdata.cpp.o" "CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrog.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o" "CMakeFiles/mdlib-test.dir/settle.cpp.o" "CMakeFiles/mdlib-test.dir/settletestdata.cpp.o" "CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/shake.cpp.o" "CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o" "CMakeFiles/mdlib-test.dir/updategroups.cpp.o" "CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o" "CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o" "CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o" "CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o" "CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdlib-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/DependInfo.cmake "--color=" +[ 85%] Built target mdlib-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem 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CMakeFiles/gmxapi-mpi-test.dir/stopsignaler.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/stopsignaler.cpp /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/DependInfo.cmake "--color=" @@ -225822,69 +225855,51 @@ /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/runner.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/version.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat 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'/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/integrator.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" 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-Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/box.cpp.o -MF CMakeFiles/nblib-setup-test.dir/box.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/box.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/box.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/utility-test.dir/link.d "CMakeFiles/utility-test.dir/alignedallocator.cpp.o" "CMakeFiles/utility-test.dir/arrayref.cpp.o" "CMakeFiles/utility-test.dir/booltype.cpp.o" "CMakeFiles/utility-test.dir/bitmask32.cpp.o" "CMakeFiles/utility-test.dir/bitmask64.cpp.o" "CMakeFiles/utility-test.dir/bitmask128.cpp.o" "CMakeFiles/utility-test.dir/cstringutil.cpp.o" "CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o" "CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o" "CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o" "CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o" "CMakeFiles/utility-test.dir/listoflists.cpp.o" "CMakeFiles/utility-test.dir/logger.cpp.o" "CMakeFiles/utility-test.dir/message_string_collector.cpp.o" "CMakeFiles/utility-test.dir/path.cpp.o" "CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o" "CMakeFiles/utility-test.dir/range.cpp.o" "CMakeFiles/utility-test.dir/scope_guard.cpp.o" "CMakeFiles/utility-test.dir/strconvert.cpp.o" "CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o" "CMakeFiles/utility-test.dir/stringutil.cpp.o" "CMakeFiles/utility-test.dir/template_mp.cpp.o" "CMakeFiles/utility-test.dir/textreader.cpp.o" "CMakeFiles/utility-test.dir/textwriter.cpp.o" "CMakeFiles/utility-test.dir/typetraits.cpp.o" "CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 86%] Built target utility-test cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -MF CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o.d -o CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/stopsignaler.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/status.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -MF CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/pbcholder.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-test.dir/link.d "CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 86%] Built target mdrun-multisim-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests 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-DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-pme-test.dir/link.d "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/workflow-details-mpi-test.dir/link.d "CMakeFiles/workflow-details-mpi-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-mpi-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-mpi-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -MF CMakeFiles/nblib-integration-test.dir/simstate.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/simstate.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-test.dir/link.d "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1 +[ 85%] Built target mdrun-test /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/DependInfo.cmake "--color=" -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -[ 88%] Built target workflow-details-test -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/system.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/system.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/system.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/system.cpp -[ 88%] Built target workflow-details-mpi-test -[ 89%] Built target mdrun-mpi-pme-test -/usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/depend -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/topology.cpp.o -MF CMakeFiles/nblib-setup-test.dir/topology.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/topology.cpp -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/util/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/util/tests /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/DependInfo.cmake "--color=" -[ 89%] Built target mdrun-multisim-replex-test make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.2/api/nblib/tests/nbkernelsystem.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/bondtypes.cpp +/usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/util/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/util/tests /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/util/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include 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../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-non-integrator-test.dir/link.d "CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +/usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/plumed/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o -MF CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o.d -o CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/plumed/tests/plumed_md_test.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 89%] Built target mdrun-mpi-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -MF CMakeFiles/nblib-integration-test.dir/simstate.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/simstate.cpp -[ 90%] Built target mdrun-non-integrator-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +[ 85%] Built target mdrun-multisim-replex-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/plumed/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o -MF CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o.d -o CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/plumed/tests/plumedTestUtils.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/plumed/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/workflow-details-test.dir/link.d "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 86%] Built target workflow-details-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 86%] Built target mdrun-mpi-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/util/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/traits.cpp.o -MF CMakeFiles/nblib-util-test.dir/traits.cpp.o.d -o CMakeFiles/nblib-util-test.dir/traits.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/util/tests/traits.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/gmxcalculator.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-pme-test.dir/link.d "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 88%] Built target mdrun-mpi-pme-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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/build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/listedtesthelpers.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-mpi-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/kernels.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-basic-test.dir/link.d "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/workflow-details-mpi-test.dir/link.d "CMakeFiles/workflow-details-mpi-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-mpi-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-mpi-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 88%] Built target workflow-details-mpi-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/typetests.cpp +[ 88%] Built target mdrun-coordination-basic-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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-I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem 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-isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest 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"--color=" +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-non-integrator-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -MF CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests/mdmodulesnotifier.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxapi-test.dir/link.d "CMakeFiles/gmxapi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 88%] Built target gmxapi-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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+cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/cmdlinemodulemanager.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-coupling-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-non-integrator-test.dir/link.d "CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 89%] Built target mdrun-non-integrator-test cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -MF CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests/threadaffinity.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/virials.cpp.o -MF CMakeFiles/nblib-setup-test.dir/virials.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/virials.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/virials.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-coupling-test.dir/link.d "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 90%] Built target mdrun-coordination-coupling-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/cmdlinemodulemanagertest.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/util/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-util-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt --verbose=1 /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/DependInfo.cmake "--color=" @@ -225967,23 +226017,14 @@ /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests/threadaffinity_mpi.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-coupling-test.dir/link.d "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 92%] Built target mdrun-coordination-coupling-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/util/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/version.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/cmdlinemodulemanager.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1 /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/listedtesthelpers.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' @@ -225992,149 +226033,139 @@ /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -MF CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests/analysisdata.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-simulator-comparison-test.dir/link.d "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 90%] Built target mdrun-simulator-comparison-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/onlinehelp/tests/helpmanager.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-util-test.dir/link.d "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 90%] Built target nblib-util-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/onlinehelp/tests/helpwritercontext.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/selection-test.dir/link.d "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" "CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 92%] Built target selection-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection 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/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/virials.cpp.o -MF CMakeFiles/nblib-setup-test.dir/virials.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/virials.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/virials.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-constraints-test.dir/link.txt --verbose=1 -[ 92%] Built target fileio-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest 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"CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/plumed/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o -MF CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o.d -o CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/plumed/tests/plumedTestUtils.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-util-test.dir/link.d "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 93%] Built target selection-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/kernels.cpp -[ 93%] Built target nblib-util-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/average.cpp.o -MF CMakeFiles/analysisdata-test.dir/average.cpp.o.d -o CMakeFiles/analysisdata-test.dir/average.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests/average.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-constraints-test.dir/link.d "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 93%] Built target mdrun-coordination-constraints-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/typetests.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-tpr-test.dir/link.d "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-rotation-test.dir/link.d "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 93%] Built target nblib-tpr-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/calculator.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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-I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong 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-I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong 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../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -MF CMakeFiles/analysisdata-test.dir/lifetime.cpp.o.d -o CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests/lifetime.cpp +[ 93%] Built target nblib-tpr-test cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/distance.cpp -[ 93%] Built target mdrunutility-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/pargs.cpp.o -MF CMakeFiles/commandline-test.dir/pargs.cpp.o.d -o CMakeFiles/commandline-test.dir/pargs.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/pargs.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-rotation-test.dir/link.d "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/dssp.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -MF CMakeFiles/analysisdata-test.dir/arraydata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests/arraydata.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/average.cpp.o -MF CMakeFiles/analysisdata-test.dir/average.cpp.o.d -o CMakeFiles/analysisdata-test.dir/average.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests/average.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxapi-mpi-test.dir/link.d "CMakeFiles/gmxapi-mpi-test.dir/context.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 93%] Built target mdrun-rotation-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-simulator-comparison-test.dir/link.d "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +[ 93%] Built target gmxapi-mpi-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/histogram.cpp.o -MF CMakeFiles/analysisdata-test.dir/histogram.cpp.o.d -o CMakeFiles/analysisdata-test.dir/histogram.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests/histogram.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-constraints-test.dir/link.d "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 93%] Built target mdrun-simulator-comparison-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrunutility-mpi-test.dir/link.d "CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o" "CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +[ 93%] Built target mdrun-coordination-constraints-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/cmdlineparser.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-vsites-test.dir/link.d "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 93%] Built target mdrun-vsites-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/cmdlineprogramcontext.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/extract_cluster.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-integration-test.dir/link.d "CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o" "CMakeFiles/nblib-integration-test.dir/simstate.cpp.o" "CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integration-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 93%] Built target mdrunutility-mpi-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -MF CMakeFiles/analysisdata-test.dir/lifetime.cpp.o.d -o CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests/lifetime.cpp [ 94%] Built target nblib-integration-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/dssp.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/extract_cluster.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxapi-mpi-test.dir/link.d "CMakeFiles/gmxapi-mpi-test.dir/context.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 94%] Built target gmxapi-mpi-test cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/gyrate.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-vsites-test.dir/link.d "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/hbond.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integrator-test.dir/link.txt --verbose=1 -[ 94%] Built target mdrun-vsites-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/topologyinformation.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include 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-Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trajectory.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-integrator-test.dir/link.d "CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o" "CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integrator-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 94%] Built target nblib-integrator-test cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/unionfind.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/plumed/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/plumed_md-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_md-test.dir/link.d "CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o" "CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o" "CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/plumed_md-test ../../../../../lib/libtestutils.a ../../../../../lib/libmdrun_test_infrastructure.a -ldl ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrunutility-test.dir/link.d "CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o" "CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o" "CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 94%] Built target plumed_md-test +[ 94%] Built target mdrunutility-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-mpi-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/onlinehelp-test.dir/link.d "CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o" "CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/onlinehelp-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [ 94%] Built target onlinehelp-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-fep-test.dir/link.d "CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o" "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrunutility-mpi-test.dir/link.d "CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o" "CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 94%] Built target mdrunutility-mpi-test +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-fep-test.dir/link.d "CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o" "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [ 94%] Built target mdrun-fep-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/plumed/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/plumed_md-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_md-test.dir/link.d "CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o" "CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o" "CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/plumed_md-test ../../../../../lib/libtestutils.a ../../../../../lib/libmdrun_test_infrastructure.a -ldl ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 94%] Built target plumed_md-test +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [ 94%] Built target mdrun-multisim-replex-equivalence-test cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-pull-test.dir/link.d "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [ 94%] Built target mdrun-pull-test cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/math-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/commandline-test.dir/link.d "CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o" "CMakeFiles/commandline-test.dir/filenm.cpp.o" "CMakeFiles/commandline-test.dir/pargs.cpp.o" "CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/commandline-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [ 94%] Built target commandline-test +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/math-test.dir/link.d "CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o" "CMakeFiles/math-test.dir/boxmatrix.cpp.o" "CMakeFiles/math-test.dir/complex.cpp.o" "CMakeFiles/math-test.dir/coordinatetransformation.cpp.o" "CMakeFiles/math-test.dir/densityfit.cpp.o" "CMakeFiles/math-test.dir/dofit.cpp.o" "CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o" "CMakeFiles/math-test.dir/functions.cpp.o" "CMakeFiles/math-test.dir/gausstransform.cpp.o" "CMakeFiles/math-test.dir/densityfittingforce.cpp.o" "CMakeFiles/math-test.dir/invertmatrix.cpp.o" "CMakeFiles/math-test.dir/matrix.cpp.o" "CMakeFiles/math-test.dir/multidimarray.cpp.o" "CMakeFiles/math-test.dir/neldermead.cpp.o" "CMakeFiles/math-test.dir/optimization.cpp.o" "CMakeFiles/math-test.dir/paddedvector.cpp.o" "CMakeFiles/math-test.dir/vectypes.cpp.o" "CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/math-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 96%] Built target math-test cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/analysisdata-test.dir/link.d "CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o" "CMakeFiles/analysisdata-test.dir/arraydata.cpp.o" "CMakeFiles/analysisdata-test.dir/average.cpp.o" "CMakeFiles/analysisdata-test.dir/histogram.cpp.o" "CMakeFiles/analysisdata-test.dir/lifetime.cpp.o" "CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/analysisdata-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 94%] Built target analysisdata-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/math-test.dir/link.txt --verbose=1 +[ 96%] Built target analysisdata-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-listed-forces-test.dir/link.d "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-listed-forces-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1 +[ 96%] Built target nblib-listed-forces-test cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-setup-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/trajectoryanalysis-test.dir/link.d "CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/trajectoryanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 98%] Built target trajectoryanalysis-test /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-setup-test.dir/link.d "CMakeFiles/nblib-setup-test.dir/box.cpp.o" "CMakeFiles/nblib-setup-test.dir/interactions.cpp.o" "CMakeFiles/nblib-setup-test.dir/particletype.cpp.o" "CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o" "CMakeFiles/nblib-setup-test.dir/molecules.cpp.o" "CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o" "CMakeFiles/nblib-setup-test.dir/topology.cpp.o" "CMakeFiles/nblib-setup-test.dir/virials.cpp.o" "CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-setup-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 96%] Built target nblib-setup-test +[100%] Built target nblib-setup-test /usr/bin/make -f api/nblib/CMakeFiles/nblib-tests.dir/build.make api/nblib/CMakeFiles/nblib-tests.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/CMakeFiles/nblib-tests.dir/DependInfo.cmake "--color=" @@ -226143,18 +226174,7 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib-tests.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 96%] Built target nblib-tests -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/math-test.dir/link.d "CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o" "CMakeFiles/math-test.dir/boxmatrix.cpp.o" "CMakeFiles/math-test.dir/complex.cpp.o" "CMakeFiles/math-test.dir/coordinatetransformation.cpp.o" "CMakeFiles/math-test.dir/densityfit.cpp.o" "CMakeFiles/math-test.dir/dofit.cpp.o" "CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o" "CMakeFiles/math-test.dir/functions.cpp.o" "CMakeFiles/math-test.dir/gausstransform.cpp.o" "CMakeFiles/math-test.dir/densityfittingforce.cpp.o" "CMakeFiles/math-test.dir/invertmatrix.cpp.o" "CMakeFiles/math-test.dir/matrix.cpp.o" "CMakeFiles/math-test.dir/multidimarray.cpp.o" "CMakeFiles/math-test.dir/neldermead.cpp.o" "CMakeFiles/math-test.dir/optimization.cpp.o" "CMakeFiles/math-test.dir/paddedvector.cpp.o" "CMakeFiles/math-test.dir/vectypes.cpp.o" "CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/math-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 97%] Built target math-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/trajectoryanalysis-test.dir/link.d "CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o" 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-[100%] Built target trajectoryanalysis-test -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-listed-forces-test.dir/link.d "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o" 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/build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/CMakeFiles/tests.dir/DependInfo.cmake "--color=" @@ -226224,7 +226244,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -9699413 +1: Setting the LD random seed to -103026945 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -226249,10 +226269,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 3.512 1.756 200.0 +1: Time: 0.027 0.013 199.4 1: (ns/day) (hour/ns) -1: Performance: 0.288 83.251 -1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (2601 ms) +1: Performance: 37.763 0.636 +1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (260 ms) 1: [ RUN ] GmxApiTest.RunnerBasicMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -226285,7 +226305,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -338167041 +1: Setting the LD random seed to 2134299579 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -226310,10 +226330,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 1.287 0.644 200.0 +1: Time: 0.008 0.004 198.2 1: (ns/day) (hour/ns) -1: Performance: 0.787 30.512 -1: [ OK ] GmxApiTest.RunnerBasicMD (1629 ms) +1: Performance: 118.670 0.202 +1: [ OK ] GmxApiTest.RunnerBasicMD (266 ms) 1: [ RUN ] GmxApiTest.RunnerReinitialize 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -226350,7 +226370,7 @@ 1: 1: Received the remote INT/TERM signal, stopping within 200 steps 1: -1: Setting the LD random seed to -205548570 +1: Setting the LD random seed to -1082951692 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -226375,9 +226395,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 2.120 1.060 200.0 +1: Time: 0.010 0.005 197.7 1: (ns/day) (hour/ns) -1: Performance: 3.343 7.179 +1: Performance: 684.074 0.035 1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 @@ -226396,10 +226416,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 1.349 0.674 200.0 +1: Time: 0.009 0.005 197.4 1: (ns/day) (hour/ns) -1: Performance: 5.255 4.567 -1: [ OK ] GmxApiTest.RunnerReinitialize (2894 ms) +1: Performance: 749.549 0.032 +1: [ OK ] GmxApiTest.RunnerReinitialize (248 ms) 1: [ RUN ] GmxApiTest.RunnerChainedMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -226432,7 +226452,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -66309 +1: Setting the LD random seed to -1355300865 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -226457,9 +226477,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 4.341 2.170 200.0 +1: Time: 0.009 0.005 197.4 1: (ns/day) (hour/ns) -1: Performance: 0.233 102.897 +1: Performance: 107.403 0.223 1: trr version: GMX_trn_file (single precision) 1: 1: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -226499,11 +226519,11 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 2.799 1.399 200.0 +1: Time: 0.009 0.005 198.6 1: (ns/day) (hour/ns) -1: Performance: 0.362 66.339 +1: Performance: 108.913 0.220 1: -1: [ OK ] GmxApiTest.RunnerChainedMD (4045 ms) +1: [ OK ] GmxApiTest.RunnerChainedMD (243 ms) 1: [ RUN ] GmxApiTest.Status 1: [ OK ] GmxApiTest.Status (0 ms) 1: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient @@ -226538,7 +226558,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 4 steps, 0.0 ps. -1: Setting the LD random seed to -9651205 +1: Setting the LD random seed to -1435533586 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -226563,9 +226583,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.732 0.366 200.0 +1: Time: 0.010 0.005 197.5 1: (ns/day) (hour/ns) -1: Performance: 2.305 10.411 +1: Performance: 168.569 0.142 1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 1: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps @@ -226584,10 +226604,10 @@ 1: 4 steps, 0.0 ps. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 2.366 1.183 200.0 +1: Time: 0.008 0.004 197.4 1: (ns/day) (hour/ns) -1: Performance: 0.285 84.112 -1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (1991 ms) +1: Performance: 80.472 0.298 +1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (263 ms) 1: [ RUN ] GmxApiTest.SystemConstruction 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -226606,7 +226626,7 @@ 1: 1: 1: There were 2 NOTEs -1: Setting the LD random seed to -537004034 +1: Setting the LD random seed to -8915595 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -226627,17 +226647,17 @@ 1: Note that mdrun will redetermine rlist based on the actual pair-list setup 1: 1: This run will generate roughly 0 Mb of data -1: [ OK ] GmxApiTest.SystemConstruction (368 ms) +1: [ OK ] GmxApiTest.SystemConstruction (211 ms) 1: [ RUN ] GmxApiTest.SaneVersionComparisons 1: [ OK ] GmxApiTest.SaneVersionComparisons (0 ms) 1: [ RUN ] GmxApiTest.VersionNamed0_1_Features -1: [ OK ] GmxApiTest.VersionNamed0_1_Features (1 ms) -1: [----------] 9 tests from GmxApiTest (13532 ms total) +1: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) +1: [----------] 9 tests from GmxApiTest (1494 ms total) 1: 1: [----------] Global test environment tear-down -1: [==========] 9 tests from 1 test suite ran. (13558 ms total) +1: [==========] 9 tests from 1 test suite ran. (1520 ms total) 1: [ PASSED ] 9 tests. - 1/96 Test #1: GmxapiExternalInterfaceTests ................. Passed 13.77 sec + 1/96 Test #1: GmxapiExternalInterfaceTests ................. Passed 1.72 sec test 2 Start 2: GmxapiMpiTests @@ -226648,16 +226668,16 @@ 2: [----------] Global test environment set-up. 2: [----------] 13 tests from GmxApiTest 2: [ RUN ] GmxApiTest.AllContext -2: [ OK ] GmxApiTest.AllContext (23 ms) +2: [ OK ] GmxApiTest.AllContext (24 ms) 2: [ RUN ] GmxApiTest.NullContext 2: [ OK ] GmxApiTest.NullContext (0 ms) 2: [ RUN ] GmxApiTest.MpiWorldContext -2: [ OK ] GmxApiTest.MpiWorldContext (26 ms) +2: [ OK ] GmxApiTest.MpiWorldContext (27 ms) 2: [ RUN ] GmxApiTest.MpiSplitContext -2: [ OK ] GmxApiTest.MpiSplitContext (27 ms) +2: [ OK ] GmxApiTest.MpiSplitContext (31 ms) 2: [ RUN ] GmxApiTest.ApiRunnerRestrainedMD -2: Setting the LD random seed to -92297089 -2: Setting the LD random seed to -213979791 +2: Setting the LD random seed to -164128385 +2: Setting the LD random seed to -1103106059 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 @@ -226697,14 +226717,14 @@ 2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: +2: This run will generate roughly 0 Mb of data +2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. 2: 2: 2: -2: This run will generate roughly 0 Mb of data -2: 2: There were 2 NOTEs 2: 2: NOTE 1 [file spc_and_methane.top, line 33]: @@ -226717,12 +226737,6 @@ 2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: -2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm -2: -2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm -2: -2: Note that mdrun will redetermine rlist based on the actual pair-list setup -2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. @@ -226731,6 +226745,12 @@ 2: 2: There were 2 NOTEs 2: +2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm +2: +2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm +2: +2: Note that mdrun will redetermine rlist based on the actual pair-list setup +2: 2: This run will generate roughly 0 Mb of data 2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -226749,23 +226769,23 @@ 2: 2: Writing final coordinates. 2: -2: NOTE: 50 % of the run time was spent communicating energies, +2: NOTE: 46 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 3.050 0.763 399.9 +2: Time: 0.024 0.006 394.5 2: (ns/day) (hour/ns) -2: Performance: 0.664 36.158 -2: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (1254 ms) +2: Performance: 84.647 0.284 +2: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (310 ms) 2: [ RUN ] GmxApiTest.RunnerBasicMD -2: Setting the LD random seed to -875080707 -2: Setting the LD random seed to -1164289 +2: Setting the LD random seed to 771717631 +2: Setting the LD random seed to 737606007 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations -2: Generating 1-4 interactions: fudge = 0.5 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 +2: Generating 1-4 interactions: fudge = 0.5 2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: @@ -226793,6 +226813,13 @@ 2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: +2: NOTE 1 [file spc_and_methane.top, line 33]: +2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an +2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times +2: the time step of 2.0e-03 ps. +2: Maybe you forgot to change the constraints mdp option. +2: +2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 2: 2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm @@ -226805,17 +226832,16 @@ 2: 2: 2: -2: This run will generate roughly 0 Mb of data -2: 2: There were 2 NOTEs +2: Number of degrees of freedom in T-Coupling group System is 18.00 2: -2: NOTE 1 [file spc_and_methane.top, line 33]: -2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an -2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times -2: the time step of 2.0e-03 ps. -2: Maybe you forgot to change the constraints mdp option. +2: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD_input.mdp]: +2: You are using a plain Coulomb cut-off, which might produce artifacts. +2: You might want to consider using PME electrostatics. 2: -2: Number of degrees of freedom in T-Coupling group System is 18.00 +2: +2: +2: There were 2 NOTEs 2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: @@ -226825,13 +226851,7 @@ 2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: -2: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD_input.mdp]: -2: You are using a plain Coulomb cut-off, which might produce artifacts. -2: You might want to consider using PME electrostatics. -2: -2: -2: -2: There were 2 NOTEs +2: This run will generate roughly 0 Mb of data 2: 2: This run will generate roughly 0 Mb of data 2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -226851,23 +226871,23 @@ 2: 2: Writing final coordinates. 2: -2: NOTE: 50 % of the run time was spent communicating energies, +2: NOTE: 46 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.814 0.204 399.8 +2: Time: 0.019 0.005 393.3 2: (ns/day) (hour/ns) -2: Performance: 2.487 9.652 -2: [ OK ] GmxApiTest.RunnerBasicMD (716 ms) +2: Performance: 104.122 0.230 +2: [ OK ] GmxApiTest.RunnerBasicMD (317 ms) 2: [ RUN ] GmxApiTest.RunnerReinitialize -2: Setting the LD random seed to -67142179 +2: Setting the LD random seed to -1074824744 +2: Setting the LD random seed to 754965368 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 -2: Setting the LD random seed to 1926160247 -2: Generating 1-4 interactions: fudge = 0.5 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations +2: Generating 1-4 interactions: fudge = 0.5 2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: @@ -226927,14 +226947,14 @@ 2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: -2: This run will generate roughly 0 Mb of data -2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. 2: 2: 2: +2: This run will generate roughly 0 Mb of data +2: 2: There were 2 NOTEs 2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -226961,13 +226981,13 @@ 2: 2: Writing final coordinates. 2: -2: NOTE: 50 % of the run time was spent communicating energies, +2: NOTE: 43 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 2.817 0.704 400.0 +2: Time: 0.022 0.006 395.3 2: (ns/day) (hour/ns) -2: Performance: 5.031 4.771 +2: Performance: 623.249 0.039 2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 2: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 @@ -226985,17 +227005,17 @@ 2: 2: Writing final coordinates. 2: -2: NOTE: 50 % of the run time was spent communicating energies, +2: NOTE: 42 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 4.062 1.016 399.9 +2: Time: 0.019 0.005 394.5 2: (ns/day) (hour/ns) -2: Performance: 3.488 6.880 -2: [ OK ] GmxApiTest.RunnerReinitialize (2397 ms) +2: Performance: 724.486 0.033 +2: [ OK ] GmxApiTest.RunnerReinitialize (290 ms) 2: [ RUN ] GmxApiTest.RunnerChainedMD -2: Setting the LD random seed to 2063072251 -2: Setting the LD random seed to -76562713 +2: Setting the LD random seed to -541073545 +2: Setting the LD random seed to -1074348034 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 @@ -227011,6 +227031,14 @@ 2: 2: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc_and_methane.gro' 2: +2: Generated 331705 of the 331705 1-4 parameter combinations +2: +2: Excluding 2 bonded neighbours molecule type 'SOL' +2: +2: Excluding 3 bonded neighbours molecule type 'methane' +2: +2: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc_and_methane.gro' +2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times @@ -227037,14 +227065,6 @@ 2: 2: There were 2 NOTEs 2: -2: Generated 331705 of the 331705 1-4 parameter combinations -2: -2: Excluding 2 bonded neighbours molecule type 'SOL' -2: -2: Excluding 3 bonded neighbours molecule type 'methane' -2: -2: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc_and_methane.gro' -2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times @@ -227054,22 +227074,22 @@ 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -2: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedM +2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 2: 2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: -2: D_input.mdp]: +2: This run will generate roughly 0 Mb of data +2: +2: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. 2: 2: 2: 2: There were 2 NOTEs -2: -2: This run will generate roughly 0 Mb of data 2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 2: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 @@ -227087,19 +227107,18 @@ 2: 2: Writing final coordinates. 2: -2: NOTE: 50 % of the run time was spent communicating energies, +2: NOTE: 46 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: +2: trr version: GMX_trn_file (single precision) +2: 2: Core t (s) Wall t (s) (%) -2: Time: 4.480 1.120 400.0 +2: Time: 0.021 0.005 393.7 2: (ns/day) (hour/ns) -2: Performance: 0.452 53.107 +2: Performance: 94.338 0.254 +2: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 2: trr version: GMX_trn_file (single precision) 2: -2: trr version: GMX_trn_file Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -2: (single precision) -2: -2: Setting nsteps to 4 2: Input file: 2: Run start step 0 2: Run start time 0 ps @@ -227117,18 +227136,19 @@ 2: Run end step 4 2: Run end time 0.0078125 ps 2: -2: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 2: Setting nsteps to 4 +2: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 2: Input file: 2: Run start step 0 2: Run start time 0 ps -2: Step to be made during run 2 -2: Runtime for the run 0.00390625 ps -2: Run end step 2 -2: Run end time 0.00390625 ps +2: Step to be made during run 4 +2: Runtime for the run 0.0078125 ps +2: Run end step 4 +2: Run end time 0.0078125 ps 2: 2: 2: Output file: +2: Setting nsteps to 4 2: Run start step 0 2: Run start time 0 ps 2: Step to be made during run 4 @@ -227153,23 +227173,35 @@ 2: 2: Writing final coordinates. 2: -2: NOTE: 50 % of the run time was spent communicating energies, +2: NOTE: 46 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: +2: 2: Core t (s) Wall t (s) (%) -2: Time: 7.857 1.964 400.0 +2: Time: 0.018 0.005 395.3 2: (ns/day) (hour/ns) -2: Performance: 0.258 93.125 +2: Performance: 112.143 0.214 2: -2: -2: [ OK ] GmxApiTest.RunnerChainedMD (3708 ms) +2: [ OK ] GmxApiTest.RunnerChainedMD (262 ms) 2: [ RUN ] GmxApiTest.Status 2: [ OK ] GmxApiTest.Status (0 ms) 2: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient -2: Setting the LD random seed to -989923352 +2: Setting the LD random seed to -1879843842 +2: Setting the LD random seed to -17383458 +2: +2: Generated 331705 of the 331705 non-bonded parameter combinations 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 +2: Generating 1-4 interactions: fudge = 0.5 +2: +2: Generated 331705 of the 331705 1-4 parameter combinations +2: +2: Excluding 2 bonded neighbours molecule type 'SOL' +2: +2: Excluding 3 bonded neighbours molecule type 'methane' +2: +2: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc_and_methane.gro' 2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: @@ -227189,33 +227221,21 @@ 2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: -2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm -2: -2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm -2: -2: Note that mdrun will redetermine rlist based on the actual pair-list setup -2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. 2: 2: 2: -2: This run will generate roughly 0 Mb of data -2: 2: There were 2 NOTEs -2: Setting the LD random seed to -27548197 2: -2: Generated 331705 of the 331705 non-bonded parameter combinations -2: Generating 1-4 interactions: fudge = 0.5 -2: -2: Generated 331705 of the 331705 1-4 parameter combinations +2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 2: -2: Excluding 2 bonded neighbours molecule type 'SOL' +2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 2: -2: Excluding 3 bonded neighbours molecule type 'methane' +2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: -2: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc_and_methane.gro' +2: This run will generate roughly 0 Mb of data 2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an @@ -227225,14 +227245,6 @@ 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: -2: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient_input.mdp]: -2: You are using a plain Coulomb cut-off, which might produce artifacts. -2: You might want to consider using PME electrostatics. -2: -2: -2: -2: There were 2 NOTEs -2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm @@ -227241,6 +227253,14 @@ 2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: +2: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient_input.mdp]: +2: You are using a plain Coulomb cut-off, which might produce artifacts. +2: You might want to consider using PME electrostatics. +2: +2: +2: +2: There were 2 NOTEs +2: 2: This run will generate roughly 0 Mb of data 2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -227262,18 +227282,18 @@ 2: 2: Dynamic load balancing report: 2: DLB was off during the run due to low measured imbalance. -2: Average load imbalance: 11.1%. +2: Average load imbalance: 18.1%. 2: The balanceable part of the MD step is 9%, load imbalance is computed from this. -2: Part of the total run time spent waiting due to load imbalance: 1.0%. +2: Part of the total run time spent waiting due to load imbalance: 1.7%. 2: 2: -2: NOTE: 50 % of the run time was spent communicating energies, +2: NOTE: 41 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 13.088 3.272 400.0 +2: Time: 0.025 0.006 394.8 2: (ns/day) (hour/ns) -2: Performance: 0.258 93.075 +2: Performance: 130.777 0.184 2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 2: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps @@ -227294,25 +227314,25 @@ 2: 2: Dynamic load balancing report: 2: DLB was off during the run due to low measured imbalance. -2: Average load imbalance: 33.5%. -2: The balanceable part of the MD step is 8%, load imbalance is computed from this. -2: Part of the total run time spent waiting due to load imbalance: 2.6%. +2: Average load imbalance: 18.8%. +2: The balanceable part of the MD step is 7%, load imbalance is computed from this. +2: Part of the total run time spent waiting due to load imbalance: 1.3%. 2: 2: -2: NOTE: 50 % of the run time was spent communicating energies, +2: NOTE: 45 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 8.493 2.123 400.0 +2: Time: 0.020 0.005 392.8 2: (ns/day) (hour/ns) -2: Performance: 0.159 150.990 -2: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (6707 ms) +2: Performance: 67.889 0.354 +2: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (331 ms) 2: [ RUN ] GmxApiTest.SystemConstruction -2: Setting the LD random seed to -32049217 +2: Setting the LD random seed to -625062058 +2: Setting the LD random seed to -13658285 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 -2: Setting the LD random seed to -201329875 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 @@ -227325,6 +227345,14 @@ 2: 2: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc_and_methane.gro' 2: +2: Generated 331705 of the 331705 1-4 parameter combinations +2: +2: Excluding 2 bonded neighbours molecule type 'SOL' +2: +2: Excluding 3 bonded neighbours molecule type 'methane' +2: +2: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc_and_methane.gro' +2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times @@ -227333,14 +227361,6 @@ 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: -2: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_SystemConstruction_input.mdp]: -2: You are using a plain Coulomb cut-off, which might produce artifacts. -2: You might want to consider using PME electrostatics. -2: -2: -2: -2: There were 2 NOTEs -2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm @@ -227351,13 +227371,13 @@ 2: 2: This run will generate roughly 0 Mb of data 2: -2: Generated 331705 of the 331705 1-4 parameter combinations +2: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_SystemConstruction_input.mdp]: +2: You are using a plain Coulomb cut-off, which might produce artifacts. +2: You might want to consider using PME electrostatics. 2: -2: Excluding 2 bonded neighbours molecule type 'SOL' 2: -2: Excluding 3 bonded neighbours molecule type 'methane' 2: -2: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc_and_methane.gro' +2: There were 2 NOTEs 2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an @@ -227367,14 +227387,6 @@ 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: -2: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_SystemConstruction_input.mdp]: -2: You are using a plain Coulomb cut-off, which might produce artifacts. -2: You might want to consider using PME electrostatics. -2: -2: -2: -2: There were 2 NOTEs -2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm @@ -227384,17 +227396,25 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: [ OK ] GmxApiTest.SystemConstruction (837 ms) +2: +2: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_SystemConstruction_input.mdp]: +2: You are using a plain Coulomb cut-off, which might produce artifacts. +2: You might want to consider using PME electrostatics. +2: +2: +2: +2: There were 2 NOTEs +2: [ OK ] GmxApiTest.SystemConstruction (258 ms) 2: [ RUN ] GmxApiTest.SaneVersionComparisons 2: [ OK ] GmxApiTest.SaneVersionComparisons (0 ms) 2: [ RUN ] GmxApiTest.VersionNamed0_1_Features 2: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) -2: [----------] 13 tests from GmxApiTest (15713 ms total) +2: [----------] 13 tests from GmxApiTest (1856 ms total) 2: 2: [----------] Global test environment tear-down -2: [==========] 13 tests from 1 test suite ran. (15739 ms total) +2: [==========] 13 tests from 1 test suite ran. (1885 ms total) 2: [ PASSED ] 13 tests. - 2/96 Test #2: GmxapiMpiTests ............................... Passed 16.25 sec + 2/96 Test #2: GmxapiMpiTests ............................... Passed 2.16 sec test 3 Start 3: GmxapiInternalInterfaceTests @@ -227422,7 +227442,7 @@ 3: 3: 3: There were 2 NOTEs -3: Setting the LD random seed to -4202498 +3: Setting the LD random seed to 1038015791 3: 3: Generated 331705 of the 331705 non-bonded parameter combinations 3: @@ -227443,7 +227463,7 @@ 3: Note that mdrun will redetermine rlist based on the actual pair-list setup 3: 3: This run will generate roughly 0 Mb of data -3: [ OK ] GmxApiTest.BuildApiWorkflowImpl (654 ms) +3: [ OK ] GmxApiTest.BuildApiWorkflowImpl (221 ms) 3: [ RUN ] GmxApiTest.CreateApiWorkflow 3: Generating 1-4 interactions: fudge = 0.5 3: @@ -227462,7 +227482,7 @@ 3: 3: 3: There were 2 NOTEs -3: Setting the LD random seed to -159924618 +3: Setting the LD random seed to -1084489754 3: 3: Generated 331705 of the 331705 non-bonded parameter combinations 3: @@ -227483,13 +227503,13 @@ 3: Note that mdrun will redetermine rlist based on the actual pair-list setup 3: 3: This run will generate roughly 0 Mb of data -3: [ OK ] GmxApiTest.CreateApiWorkflow (465 ms) -3: [----------] 2 tests from GmxApiTest (1120 ms total) +3: [ OK ] GmxApiTest.CreateApiWorkflow (209 ms) +3: [----------] 2 tests from GmxApiTest (431 ms total) 3: 3: [----------] Global test environment tear-down -3: [==========] 2 tests from 1 test suite ran. (1144 ms total) +3: [==========] 2 tests from 1 test suite ran. (459 ms total) 3: [ PASSED ] 2 tests. - 3/96 Test #3: GmxapiInternalInterfaceTests ................. Passed 1.94 sec + 3/96 Test #3: GmxapiInternalInterfaceTests ................. Passed 0.66 sec test 4 Start 4: GmxapiInternalsMpiTests @@ -227500,11 +227520,11 @@ 4: [----------] Global test environment set-up. 4: [----------] 2 tests from GmxApiTest 4: [ RUN ] GmxApiTest.BuildApiWorkflowImpl -4: Setting the LD random seed to -1095892995 +4: Setting the LD random seed to -273973285 +4: Setting the LD random seed to 451795454 4: 4: Generated 331705 of the 331705 non-bonded parameter combinations 4: Generating 1-4 interactions: fudge = 0.5 -4: Setting the LD random seed to 1731710463 4: 4: Generated 331705 of the 331705 non-bonded parameter combinations 4: Generating 1-4 interactions: fudge = 0.5 @@ -227517,6 +227537,14 @@ 4: 4: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc_and_methane.gro' 4: +4: Generated 331705 of the 331705 1-4 parameter combinations +4: +4: Excluding 2 bonded neighbours molecule type 'SOL' +4: +4: Excluding 3 bonded neighbours molecule type 'methane' +4: +4: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc_and_methane.gro' +4: 4: NOTE 1 [file spc_and_methane.top, line 33]: 4: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 4: estimated oscillational period of 1.1e-02 ps, which is less than 10 times @@ -227543,14 +227571,6 @@ 4: 4: There were 2 NOTEs 4: -4: Generated 331705 of the 331705 1-4 parameter combinations -4: -4: Excluding 2 bonded neighbours molecule type 'SOL' -4: -4: Excluding 3 bonded neighbours molecule type 'methane' -4: -4: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc_and_methane.gro' -4: 4: NOTE 1 [file spc_and_methane.top, line 33]: 4: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 4: estimated oscillational period of 1.1e-02 ps, which is less than 10 times @@ -227576,16 +227596,13 @@ 4: 4: 4: There were 2 NOTEs -4: [ OK ] GmxApiTest.BuildApiWorkflowImpl (1109 ms) +4: [ OK ] GmxApiTest.BuildApiWorkflowImpl (377 ms) 4: [ RUN ] GmxApiTest.CreateApiWorkflow -4: Setting the LD random seed to 1206058719 -4: -4: Generated 331705 of the 331705 non-bonded parameter combinations -4: Generating 1-4 interactions: fudge = 0.5 -4: Setting the LD random seed to -437356867 +4: Setting the LD random seed to -1314913 4: 4: Generated 331705 of the 331705 non-bonded parameter combinations 4: Generating 1-4 interactions: fudge = 0.5 +4: Setting the LD random seed to -1140990482 4: 4: Generated 331705 of the 331705 1-4 parameter combinations 4: @@ -227605,6 +227622,14 @@ 4: 4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 4: +4: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm +4: +4: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm +4: +4: Note that mdrun will redetermine rlist based on the actual pair-list setup +4: +4: This run will generate roughly 0 Mb of data +4: 4: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_CreateApiWorkflow_input.mdp]: 4: You are using a plain Coulomb cut-off, which might produce artifacts. 4: You might want to consider using PME electrostatics. @@ -227613,13 +227638,8 @@ 4: 4: There were 2 NOTEs 4: -4: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm -4: -4: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm -4: -4: Note that mdrun will redetermine rlist based on the actual pair-list setup -4: -4: This run will generate roughly 0 Mb of data +4: Generated 331705 of the 331705 non-bonded parameter combinations +4: Generating 1-4 interactions: fudge = 0.5 4: 4: Generated 331705 of the 331705 1-4 parameter combinations 4: @@ -227654,13 +227674,13 @@ 4: 4: 4: There were 2 NOTEs -4: [ OK ] GmxApiTest.CreateApiWorkflow (954 ms) -4: [----------] 2 tests from GmxApiTest (2173 ms total) +4: [ OK ] GmxApiTest.CreateApiWorkflow (340 ms) +4: [----------] 2 tests from GmxApiTest (819 ms total) 4: 4: [----------] Global test environment tear-down -4: [==========] 2 tests from 1 test suite ran. (2208 ms total) +4: [==========] 2 tests from 1 test suite ran. (849 ms total) 4: [ PASSED ] 2 tests. - 4/96 Test #4: GmxapiInternalsMpiTests ...................... Passed 2.94 sec + 4/96 Test #4: GmxapiInternalsMpiTests ...................... Passed 1.12 sec test 5 Start 5: NbLibListedForcesTests @@ -227824,9 +227844,9 @@ 5: [----------] 1 test from ListedTransformations (0 ms total) 5: 5: [----------] Global test environment tear-down -5: [==========] 44 tests from 22 test suites ran. (17 ms total) +5: [==========] 44 tests from 22 test suites ran. (18 ms total) 5: [ PASSED ] 44 tests. - 5/96 Test #5: NbLibListedForcesTests ....................... Passed 0.52 sec + 5/96 Test #5: NbLibListedForcesTests ....................... Passed 0.22 sec test 6 Start 6: NbLibSamplesTestArgon @@ -227899,7 +227919,7 @@ 8: [----------] Global test environment tear-down 8: [==========] 16 tests from 2 test suites ran. (0 ms total) 8: [ PASSED ] 16 tests. - 8/96 Test #8: NbLibUtilTests ............................... Passed 0.44 sec + 8/96 Test #8: NbLibUtilTests ............................... Passed 0.19 sec test 9 Start 9: NbLibSetupTests @@ -228034,9 +228054,9 @@ 9: [----------] 1 test from VirialsTest (0 ms total) 9: 9: [----------] Global test environment tear-down -9: [==========] 57 tests from 3 test suites ran. (3 ms total) +9: [==========] 57 tests from 3 test suites ran. (2 ms total) 9: [ PASSED ] 57 tests. - 9/96 Test #9: NbLibSetupTests .............................. Passed 0.51 sec + 9/96 Test #9: NbLibSetupTests .............................. Passed 0.21 sec test 10 Start 10: NbLibTprTests @@ -228081,7 +228101,7 @@ 10: Note that mdrun will redetermine rlist based on the actual pair-list setup 10: 10: This run will generate roughly 0 Mb of data -10: [ OK ] TprReaderTest.SimDBTprIsCreated (199 ms) +10: [ OK ] TprReaderTest.SimDBTprIsCreated (7 ms) 10: [ RUN ] TprReaderTest.Spc2Reads 10: 10: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/Testing/Temporary/TprReaderTest_Spc2Reads_input.mdp]: @@ -228200,12 +228220,12 @@ 10: 10: This run will generate roughly 0 Mb of data 10: [ OK ] TprReaderTest.FCfromTprDataWorks (5 ms) -10: [----------] 4 tests from TprReaderTest (215 ms total) +10: [----------] 4 tests from TprReaderTest (25 ms total) 10: 10: [----------] Global test environment tear-down -10: [==========] 4 tests from 1 test suite ran. (242 ms total) +10: [==========] 4 tests from 1 test suite ran. (43 ms total) 10: [ PASSED ] 4 tests. -10/96 Test #10: NbLibTprTests ................................ Passed 0.51 sec +10/96 Test #10: NbLibTprTests ................................ Passed 0.24 sec test 11 Start 11: NbLibIntegrationTests @@ -228255,12 +228275,12 @@ 11: [ OK ] NBlibTest.SimulationStateHasCorrectCoordinates (0 ms) 11: [ RUN ] NBlibTest.SimulationStateHasCorrectVelocities 11: [ OK ] NBlibTest.SimulationStateHasCorrectVelocities (0 ms) -11: [----------] 20 tests from NBlibTest (6 ms total) +11: [----------] 20 tests from NBlibTest (5 ms total) 11: 11: [----------] Global test environment tear-down -11: [==========] 20 tests from 1 test suite ran. (6 ms total) +11: [==========] 20 tests from 1 test suite ran. (5 ms total) 11: [ PASSED ] 20 tests. -11/96 Test #11: NbLibIntegrationTests ........................ Passed 0.31 sec +11/96 Test #11: NbLibIntegrationTests ........................ Passed 0.20 sec test 12 Start 12: NbLibIntegratorTests @@ -228277,7 +228297,7 @@ 12: [----------] Global test environment tear-down 12: [==========] 1 test from 1 test suite ran. (0 ms total) 12: [ PASSED ] 1 test. -12/96 Test #12: NbLibIntegratorTests ......................... Passed 0.24 sec +12/96 Test #12: NbLibIntegratorTests ......................... Passed 0.19 sec test 13 Start 13: TestUtilsUnitTests @@ -228407,16 +228427,16 @@ 13: [ RUN ] ReferenceDataTest.HandlesReadingValues 13: [ OK ] ReferenceDataTest.HandlesReadingValues (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges -13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges (171 ms) +13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges -13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges (131 ms) +13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges -13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges (181 ms) +13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges -13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (115 ms) +13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries -13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (141 ms) -13: [----------] 37 tests from ReferenceDataTest (747 ms total) +13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (0 ms) +13: [----------] 37 tests from ReferenceDataTest (7 ms total) 13: 13: [----------] 7 tests from FloatingPointDifferenceTest 13: [ RUN ] FloatingPointDifferenceTest.HandlesEqualValues @@ -228458,9 +228478,9 @@ 13: [----------] 4 tests from XvgTests (1 ms total) 13: 13: [----------] Global test environment tear-down -13: [==========] 75 tests from 7 test suites ran. (752 ms total) +13: [==========] 75 tests from 7 test suites ran. (12 ms total) 13: [ PASSED ] 75 tests. -13/96 Test #13: TestUtilsUnitTests ........................... Passed 0.95 sec +13/96 Test #13: TestUtilsUnitTests ........................... Passed 0.20 sec test 14 Start 14: TestUtilsMpiUnitTests @@ -228477,7 +228497,7 @@ 14: [----------] Global test environment tear-down 14: [==========] 1 test from 1 test suite ran. (0 ms total) 14: [ PASSED ] 1 test. -14/96 Test #14: TestUtilsMpiUnitTests ........................ Passed 0.65 sec +14/96 Test #14: TestUtilsMpiUnitTests ........................ Passed 0.26 sec test 15 Start 15: UtilityUnitTests @@ -229148,7 +229168,7 @@ 15: [ OK ] KeyValueTreeSerializerTest.ObjectWithArrays (0 ms) 15: [ RUN ] KeyValueTreeSerializerTest.ObjectWithObjects 15: [ OK ] KeyValueTreeSerializerTest.ObjectWithObjects (0 ms) -15: [----------] 4 tests from KeyValueTreeSerializerTest (0 ms total) +15: [----------] 4 tests from KeyValueTreeSerializerTest (1 ms total) 15: 15: [----------] 7 tests from TreeValueTransformTest 15: [ RUN ] TreeValueTransformTest.SimpleTransforms @@ -229165,7 +229185,7 @@ 15: [ OK ] TreeValueTransformTest.ScopedTransformRules (0 ms) 15: [ RUN ] TreeValueTransformTest.CanAssignUserMultiValue 15: [ OK ] TreeValueTransformTest.CanAssignUserMultiValue (0 ms) -15: [----------] 7 tests from TreeValueTransformTest (1 ms total) +15: [----------] 7 tests from TreeValueTransformTest (2 ms total) 15: 15: [----------] 1 test from TreeValueTransformErrorTest 15: [ RUN ] TreeValueTransformErrorTest.ConversionError @@ -229208,7 +229228,7 @@ 15: [ OK ] LoggerTest.LogsToMultipleFiles (0 ms) 15: [ RUN ] LoggerTest.LogsToStreamAndFile 15: [ OK ] LoggerTest.LogsToStreamAndFile (0 ms) -15: [----------] 7 tests from LoggerTest (1 ms total) +15: [----------] 7 tests from LoggerTest (2 ms total) 15: 15: [----------] 7 tests from MessageStringCollectorTest 15: [ RUN ] MessageStringCollectorTest.CanAddAndClearMessagesNoContext @@ -229374,7 +229394,7 @@ 15: [ OK ] TextLineWrapperTest.HandlesContinuationCharacter (0 ms) 15: [ RUN ] TextLineWrapperTest.WrapsCorrectlyWithExtraWhitespace 15: [ OK ] TextLineWrapperTest.WrapsCorrectlyWithExtraWhitespace (0 ms) -15: [----------] 10 tests from TextLineWrapperTest (0 ms total) +15: [----------] 10 tests from TextLineWrapperTest (1 ms total) 15: 15: [----------] 1 test from CompileTimeStringJoin 15: [ RUN ] CompileTimeStringJoin.Works @@ -229403,7 +229423,7 @@ 15: [ OK ] TextWriterTest.TracksNewlines (0 ms) 15: [ RUN ] TextWriterTest.PreservesTrailingWhitespace 15: [ OK ] TextWriterTest.PreservesTrailingWhitespace (0 ms) -15: [----------] 6 tests from TextWriterTest (0 ms total) +15: [----------] 6 tests from TextWriterTest (1 ms total) 15: 15: [----------] 1 test from TypeTraitsTest 15: [ RUN ] TypeTraitsTest.IsIntegralConstant @@ -229502,7 +229522,7 @@ 15: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/9 (0 ms) 15: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/10 15: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/10 (0 ms) -15: [----------] 11 tests from WithInputPaths/PathSearchTest (0 ms total) +15: [----------] 11 tests from WithInputPaths/PathSearchTest (2 ms total) 15: 15: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest 15: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/0 @@ -229522,7 +229542,7 @@ 15: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest (0 ms total) 15: 15: [----------] Global test environment tear-down -15: [==========] 420 tests from 65 test suites ran. (10 ms total) +15: [==========] 420 tests from 65 test suites ran. (17 ms total) 15: [ PASSED ] 420 tests. 15: 15: YOU HAVE 1 DISABLED TEST @@ -229546,7 +229566,7 @@ 16: [----------] Global test environment tear-down 16: [==========] 2 tests from 1 test suite ran. (0 ms total) 16: [ PASSED ] 2 tests. -16/96 Test #16: UtilityMpiUnitTests .......................... Passed 1.08 sec +16/96 Test #16: UtilityMpiUnitTests .......................... Passed 0.26 sec test 17 Start 17: GmxlibTests @@ -229720,7 +229740,7 @@ 17: [----------] Global test environment tear-down 17: [==========] 78 tests from 2 test suites ran. (11 ms total) 17: [ PASSED ] 78 tests. -17/96 Test #17: GmxlibTests .................................. Passed 0.65 sec +17/96 Test #17: GmxlibTests .................................. Passed 0.20 sec test 18 Start 18: MdlibUnitTest @@ -229772,10 +229792,10 @@ 18: 18: [----------] 2 tests from PrEbinTest 18: [ RUN ] PrEbinTest.HandlesAverages -18: [ OK ] PrEbinTest.HandlesAverages (42 ms) +18: [ OK ] PrEbinTest.HandlesAverages (5 ms) 18: [ RUN ] PrEbinTest.HandlesEmptyAverages 18: [ OK ] PrEbinTest.HandlesEmptyAverages (0 ms) -18: [----------] 2 tests from PrEbinTest (42 ms total) +18: [----------] 2 tests from PrEbinTest (5 ms total) 18: 18: [----------] 3 tests from EnergyDriftTracker 18: [ RUN ] EnergyDriftTracker.emptyWorks @@ -229846,7 +229866,7 @@ 18: [ OK ] UpdateGroupsTest.LogsWhenSizesAreInvalid (0 ms) 18: [ RUN ] UpdateGroupsTest.LogsWhenUpdateGroupsAreNotUseful 18: [ OK ] UpdateGroupsTest.LogsWhenUpdateGroupsAreNotUseful (0 ms) -18: [----------] 13 tests from UpdateGroupsTest (1 ms total) +18: [----------] 13 tests from UpdateGroupsTest (0 ms total) 18: 18: [----------] 1 test from UpdateGroupsCog 18: [ RUN ] UpdateGroupsCog.ComputesCogs @@ -229886,9 +229906,9 @@ 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 (0 ms) 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 -18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (6 ms) +18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (5 ms) 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 -18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (5 ms) +18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (4 ms) 18: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/0 18: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/0 (0 ms) 18: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/1 @@ -229917,7 +229937,7 @@ 18: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/12 (0 ms) 18: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/13 18: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/13 (0 ms) -18: [----------] 28 tests from WithParameters/ConstraintsTest (16 ms total) +18: [----------] 28 tests from WithParameters/ConstraintsTest (14 ms total) 18: 18: [----------] 11 tests from WithParameters/EnergyOutputTest 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/0 @@ -229933,7 +229953,7 @@ 18: [ OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (0 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/4 18: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_4.edr as single precision energy file -18: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (4 ms) +18: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (3 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/5 18: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_5.edr as single precision energy file 18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (1 ms) @@ -229952,7 +229972,7 @@ 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/10 18: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_10.edr as single precision energy file 18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (1 ms) -18: [----------] 11 tests from WithParameters/EnergyOutputTest (16 ms total) +18: [----------] 11 tests from WithParameters/EnergyOutputTest (15 ms total) 18: 18: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple 18: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0 @@ -230136,7 +230156,7 @@ 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/5 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (1 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/6 -18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (3 ms) +18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (2 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/7 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/7 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/8 @@ -230144,7 +230164,7 @@ 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/9 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/9 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/10 -18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (1 ms) +18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/11 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/12 @@ -230155,7 +230175,7 @@ 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/15 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (0 ms) -18: [----------] 16 tests from WithParameters/LeapFrogTest (13 ms total) +18: [----------] 16 tests from WithParameters/LeapFrogTest (12 ms total) 18: 18: [----------] 140 tests from Cubic/ParrRahmTest 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 @@ -230438,7 +230458,7 @@ 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_1 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from Cubic/ParrRahmTest (12 ms total) +18: [----------] 140 tests from Cubic/ParrRahmTest (11 ms total) 18: 18: [----------] 140 tests from Rectilinear/ParrRahmTest 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 @@ -230721,7 +230741,7 @@ 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_1 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from Rectilinear/ParrRahmTest (11 ms total) +18: [----------] 140 tests from Rectilinear/ParrRahmTest (10 ms total) 18: 18: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 @@ -231004,7 +231024,7 @@ 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (11 ms total) +18: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (7 ms total) 18: 18: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 @@ -231287,7 +231307,7 @@ 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (10 ms total) +18: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (8 ms total) 18: 18: [----------] 140 tests from TruncOct/ParrRahmTest 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 @@ -231570,7 +231590,7 @@ 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from TruncOct/ParrRahmTest (6 ms total) +18: [----------] 140 tests from TruncOct/ParrRahmTest (11 ms total) 18: 18: [----------] 140 tests from Other/ParrRahmTest 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 @@ -231853,7 +231873,7 @@ 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from Other/ParrRahmTest (8 ms total) +18: [----------] 140 tests from Other/ParrRahmTest (9 ms total) 18: 18: [----------] 13 tests from WithParameters/SettleTest 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/0 @@ -231882,12 +231902,12 @@ 18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (0 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/12 18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (0 ms) -18: [----------] 13 tests from WithParameters/SettleTest (5 ms total) +18: [----------] 13 tests from WithParameters/SettleTest (6 ms total) 18: 18: [----------] Global test environment tear-down -18: [==========] 1032 tests from 27 test suites ran. (163 ms total) +18: [==========] 1032 tests from 27 test suites ran. (120 ms total) 18: [ PASSED ] 1032 tests. -18/96 Test #18: MdlibUnitTest ................................ Passed 0.55 sec +18/96 Test #18: MdlibUnitTest ................................ Passed 0.44 sec test 19 Start 19: AwhTest @@ -231957,12 +231977,12 @@ 19: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (4 ms) 19: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 -19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (4 ms) +19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (3 ms) 19: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 -19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (4 ms) +19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (3 ms) 19: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 -19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (4 ms) -19: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (17 ms total) +19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (3 ms) +19: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (16 ms total) 19: 19: [----------] 3 tests from WithParameters/FrictionMetricTest 19: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/0 @@ -231970,13 +231990,13 @@ 19: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/1 19: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (0 ms) 19: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/2 -19: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (12 ms) -19: [----------] 3 tests from WithParameters/FrictionMetricTest (14 ms total) +19: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (11 ms) +19: [----------] 3 tests from WithParameters/FrictionMetricTest (13 ms total) 19: 19: [----------] Global test environment tear-down -19: [==========] 25 tests from 9 test suites ran. (40 ms total) +19: [==========] 25 tests from 9 test suites ran. (38 ms total) 19: [ PASSED ] 25 tests. -19/96 Test #19: AwhTest ...................................... Passed 0.49 sec +19/96 Test #19: AwhTest ...................................... Passed 0.23 sec test 20 Start 20: DensityFittingAppliedForcesUnitTest @@ -232081,7 +232101,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -21: Setting the LD random seed to -20971816 +21: Setting the LD random seed to 536617963 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: @@ -232094,7 +232114,7 @@ 21: There are: 4 Water residues 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (5 ms) +21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (3 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.mdp]: @@ -232119,7 +232139,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -21: Setting the LD random seed to -575177346 +21: Setting the LD random seed to -142919809 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: @@ -232132,7 +232152,7 @@ 21: There are: 4 Water residues 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (39 ms) +21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (2 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.mdp]: @@ -232157,7 +232177,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -21: Setting the LD random seed to -255918785 +21: Setting the LD random seed to -536870917 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: @@ -232170,7 +232190,7 @@ 21: There are: 4 Water residues 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (208 ms) +21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (2 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.mdp]: @@ -232195,7 +232215,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -21: Setting the LD random seed to -1118209 +21: Setting the LD random seed to -612934677 21: 21: Generated 2145 of the 2145 non-bonded parameter combinations 21: @@ -232217,7 +232237,7 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (333 ms) +21: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (8 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]: @@ -232253,7 +232273,7 @@ 21: There were 5 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -21: Setting the LD random seed to 803044799 +21: Setting the LD random seed to 2146895871 21: 21: Generated 2145 of the 2145 non-bonded parameter combinations 21: @@ -232277,7 +232297,7 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (430 ms) +21: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (8 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.RemovingQMVsites 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.mdp]: @@ -232301,7 +232321,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -21: Setting the LD random seed to 379058173 +21: Setting the LD random seed to -671481866 21: 21: Generated 3 of the 6 non-bonded parameter combinations 21: @@ -232315,8 +232335,8 @@ 21: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (257 ms) -21: [----------] 7 tests from QMMMTopologyPreprocessorTest (1275 ms total) +21: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (3 ms) +21: [----------] 7 tests from QMMMTopologyPreprocessorTest (29 ms total) 21: 21: [----------] 9 tests from QMMMOptionsTest 21: [ RUN ] QMMMOptionsTest.DefaultParameters @@ -232350,9 +232370,9 @@ 21: [----------] 1 test from QMMMTest (0 ms total) 21: 21: [----------] Global test environment tear-down -21: [==========] 21 tests from 5 test suites ran. (1277 ms total) +21: [==========] 21 tests from 5 test suites ran. (31 ms total) 21: [ PASSED ] 21 tests. -21/96 Test #21: QMMMAppliedForcesUnitTest .................... Passed 1.47 sec +21/96 Test #21: QMMMAppliedForcesUnitTest .................... Passed 0.22 sec test 22 Start 22: ColvarsAppliedForcesUnitTest @@ -232399,7 +232419,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -22: Setting the LD random seed to -201328713 +22: Setting the LD random seed to 670544831 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -232412,10 +232432,10 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (35 ms) +22: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (4 ms) 22: [ RUN ] ColvarsOptionsTest.RetrieveEdrFilename 22: [ OK ] ColvarsOptionsTest.RetrieveEdrFilename (0 ms) -22: [----------] 6 tests from ColvarsOptionsTest (35 ms total) +22: [----------] 6 tests from ColvarsOptionsTest (5 ms total) 22: 22: [----------] 4 tests from ColvarsPreProcessorTest 22: [ RUN ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess @@ -232442,7 +232462,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -22: Setting the LD random seed to -50364417 +22: Setting the LD random seed to -276987921 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -232455,7 +232475,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (229 ms) +22: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (3 ms) 22: [ RUN ] ColvarsPreProcessorTest.CheckValuesFourWaters 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.mdp]: @@ -232480,7 +232500,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -22: Setting the LD random seed to -348258817 +22: Setting the LD random seed to -830999129 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -232493,7 +232513,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (514 ms) +22: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (3 ms) 22: [ RUN ] ColvarsPreProcessorTest.CheckNestedInputFiles 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.mdp]: @@ -232518,7 +232538,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -22: Setting the LD random seed to -822607873 +22: Setting the LD random seed to -570434701 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -232531,7 +232551,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (517 ms) +22: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (3 ms) 22: [ RUN ] ColvarsPreProcessorTest.WrongColvarsInput 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.mdp]: @@ -232556,7 +232576,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -22: Setting the LD random seed to 1593049023 +22: Setting the LD random seed to -8548869 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -232569,8 +232589,8 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (387 ms) -22: [----------] 4 tests from ColvarsPreProcessorTest (1649 ms total) +22: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (3 ms) +22: [----------] 4 tests from ColvarsPreProcessorTest (14 ms total) 22: 22: [----------] 5 tests from ColvarsForceProviderTest 22: [ RUN ] ColvarsForceProviderTest.CanConstructOrNot @@ -232599,7 +232619,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -22: Setting the LD random seed to 1567600505 +22: Setting the LD random seed to -1411408067 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -232612,7 +232632,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsForceProviderTest.SimpleInputs (509 ms) +22: [ OK ] ColvarsForceProviderTest.SimpleInputs (3 ms) 22: [ RUN ] ColvarsForceProviderTest.WrongColvarsInput 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.mdp]: @@ -232637,7 +232657,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -22: Setting the LD random seed to -1090894363 +22: Setting the LD random seed to -873502722 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -232650,7 +232670,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (424 ms) +22: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (3 ms) 22: [ RUN ] ColvarsForceProviderTest.CalculateForces4water 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.mdp]: @@ -232675,7 +232695,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -22: Setting the LD random seed to -167872593 +22: Setting the LD random seed to -605045829 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -232688,7 +232708,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsForceProviderTest.CalculateForces4water (351 ms) +22: [ OK ] ColvarsForceProviderTest.CalculateForces4water (13 ms) 22: [ RUN ] ColvarsForceProviderTest.CalculateForcesAlanine 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.mdp]: @@ -232713,7 +232733,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -22: Setting the LD random seed to -537416193 +22: Setting the LD random seed to -287846526 22: 22: Generated 2211 of the 2211 non-bonded parameter combinations 22: @@ -232735,13 +232755,13 @@ 22: Note that mdrun will redetermine rlist based on the actual pair-list setup 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (344 ms) -22: [----------] 5 tests from ColvarsForceProviderTest (1630 ms total) +22: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (17 ms) +22: [----------] 5 tests from ColvarsForceProviderTest (39 ms total) 22: 22: [----------] Global test environment tear-down -22: [==========] 16 tests from 4 test suites ran. (3315 ms total) +22: [==========] 16 tests from 4 test suites ran. (59 ms total) 22: [ PASSED ] 16 tests. -22/96 Test #22: ColvarsAppliedForcesUnitTest ................. Passed 3.61 sec +22/96 Test #22: ColvarsAppliedForcesUnitTest ................. Passed 0.25 sec test 23 Start 23: PlumedAppliedForcesUnitTests @@ -232891,7 +232911,7 @@ 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 23: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -23: Setting the LD random seed to 334085119 +23: Setting the LD random seed to 1188028414 23: 23: Generated 10 of the 10 non-bonded parameter combinations 23: @@ -232904,7 +232924,7 @@ 23: There are: 4 Water residues 23: 23: This run will generate roughly 0 Mb of data -23: Setting the LD random seed to -155189825 +23: Setting the LD random seed to -18594317 23: 23: Generated 3 of the 3 non-bonded parameter combinations 23: @@ -232924,7 +232944,7 @@ 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data -23: Setting the LD random seed to 1996123639 +23: Setting the LD random seed to -44085249 23: 23: Generated 1 of the 1 non-bonded parameter combinations 23: @@ -232944,7 +232964,7 @@ 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data -23: Setting the LD random seed to -1644544226 +23: Setting the LD random seed to -1514590345 23: 23: Generated 1 of the 1 non-bonded parameter combinations 23: @@ -232962,7 +232982,7 @@ 23: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 23: 23: This run will generate roughly 0 Mb of data -23: Setting the LD random seed to 1875893706 +23: Setting the LD random seed to -30949507 23: 23: Generated 1 of the 1 non-bonded parameter combinations 23: @@ -232974,7 +232994,7 @@ 23: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 23: 23: This run will generate roughly 0 Mb of data -23: Setting the LD random seed to 2146418175 +23: Setting the LD random seed to -269158929 23: 23: Generated 331705 of the 331705 non-bonded parameter combinations 23: @@ -232999,13 +233019,13 @@ 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] PlumedOptionsTest.setTopology (2132 ms) -23: [----------] 8 tests from PlumedOptionsTest (2132 ms total) +23: [ OK ] PlumedOptionsTest.setTopology (242 ms) +23: [----------] 8 tests from PlumedOptionsTest (242 ms total) 23: 23: [----------] Global test environment tear-down -23: [==========] 8 tests from 1 test suite ran. (2132 ms total) +23: [==========] 8 tests from 1 test suite ran. (242 ms total) 23: [ PASSED ] 8 tests. -23/96 Test #23: PlumedAppliedForcesUnitTests ................. Passed 2.49 sec +23/96 Test #23: PlumedAppliedForcesUnitTests ................. Passed 0.43 sec test 24 Start 24: PlumedMDTests @@ -233026,12 +233046,12 @@ 24: [----------] 2 tests from SimplePlumedMD/PlumedRun (0 ms total) 24: 24: [----------] Global test environment tear-down -24: [==========] 2 tests from 1 test suite ran. (18 ms total) +24: [==========] 2 tests from 1 test suite ran. (23 ms total) 24: [ PASSED ] 0 tests. 24: [ SKIPPED ] 2 tests, listed below: 24: [ SKIPPED ] SimplePlumedMD/PlumedRun.PlumedSees/0 24: [ SKIPPED ] SimplePlumedMD/PlumedRun.PlumedDoes/0 -24/96 Test #24: PlumedMDTests ................................ Passed 0.68 sec +24/96 Test #24: PlumedMDTests ................................ Passed 0.21 sec test 25 Start 25: NNPotAppliedForcesUnitTest @@ -233085,7 +233105,7 @@ 25: There were 3 NOTEs 25: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 25: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -25: Setting the LD random seed to 1006539623 +25: Setting the LD random seed to 1610020858 25: 25: Generated 10 of the 10 non-bonded parameter combinations 25: @@ -233098,7 +233118,7 @@ 25: There are: 4 Water residues 25: 25: This run will generate roughly 0 Mb of data -25: [ OK ] NNPotTopologyPreprocessorTest.FourWatersFirstInQMRegion (312 ms) +25: [ OK ] NNPotTopologyPreprocessorTest.FourWatersFirstInQMRegion (3 ms) 25: [ RUN ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion 25: 25: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.mdp]: @@ -233123,7 +233143,7 @@ 25: There were 3 NOTEs 25: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 25: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -25: Setting the LD random seed to -944383362 +25: Setting the LD random seed to -44043529 25: 25: Generated 10 of the 10 non-bonded parameter combinations 25: @@ -233136,7 +233156,7 @@ 25: There are: 4 Water residues 25: 25: This run will generate roughly 0 Mb of data -25: [ OK ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion (424 ms) +25: [ OK ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion (78 ms) 25: [ RUN ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints 25: 25: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.mdp]: @@ -233161,7 +233181,7 @@ 25: There were 3 NOTEs 25: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 25: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -25: Setting the LD random seed to -1094713348 +25: Setting the LD random seed to -552633601 25: 25: Generated 2145 of the 2145 non-bonded parameter combinations 25: @@ -233183,7 +233203,7 @@ 25: Note that mdrun will redetermine rlist based on the actual pair-list setup 25: 25: This run will generate roughly 0 Mb of data -25: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints (341 ms) +25: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints (167 ms) 25: [ RUN ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints 25: 25: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.mdp]: @@ -233219,7 +233239,7 @@ 25: There were 5 NOTEs 25: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 25: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -25: Setting the LD random seed to -680525873 +25: Setting the LD random seed to -67527145 25: 25: Generated 2145 of the 2145 non-bonded parameter combinations 25: @@ -233243,8 +233263,8 @@ 25: Note that mdrun will redetermine rlist based on the actual pair-list setup 25: 25: This run will generate roughly 0 Mb of data -25: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints (341 ms) -25: [----------] 5 tests from NNPotTopologyPreprocessorTest (1419 ms total) +25: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints (163 ms) +25: [----------] 5 tests from NNPotTopologyPreprocessorTest (413 ms total) 25: 25: [----------] 1 test from NNPotForceProviderTest 25: [ RUN ] NNPotForceProviderTest.CanConstruct @@ -233252,9 +233272,9 @@ 25: [----------] 1 test from NNPotForceProviderTest (0 ms total) 25: 25: [----------] Global test environment tear-down -25: [==========] 12 tests from 4 test suites ran. (1420 ms total) +25: [==========] 12 tests from 4 test suites ran. (414 ms total) 25: [ PASSED ] 12 tests. -25/96 Test #25: NNPotAppliedForcesUnitTest ................... Passed 1.79 sec +25/96 Test #25: NNPotAppliedForcesUnitTest ................... Passed 0.63 sec test 26 Start 26: AppliedForcesUnitTest @@ -233275,7 +233295,7 @@ 26: [----------] Global test environment tear-down 26: [==========] 3 tests from 1 test suite ran. (0 ms total) 26: [ PASSED ] 3 tests. -26/96 Test #26: AppliedForcesUnitTest ........................ Passed 0.26 sec +26/96 Test #26: AppliedForcesUnitTest ........................ Passed 0.19 sec test 27 Start 27: ListedForcesTest @@ -233441,7 +233461,7 @@ 27: [ OK ] Dihedral/ListedForcesTest.Ifunc/16 (0 ms) 27: [ RUN ] Dihedral/ListedForcesTest.Ifunc/17 27: [ OK ] Dihedral/ListedForcesTest.Ifunc/17 (0 ms) -27: [----------] 18 tests from Dihedral/ListedForcesTest (4 ms total) +27: [----------] 18 tests from Dihedral/ListedForcesTest (3 ms total) 27: 27: [----------] 12 tests from Polarize/ListedForcesTest 27: [ RUN ] Polarize/ListedForcesTest.Ifunc/0 @@ -233507,7 +233527,7 @@ 27: [ OK ] Restraints/ListedForcesTest.Ifunc/16 (0 ms) 27: [ RUN ] Restraints/ListedForcesTest.Ifunc/17 27: [ OK ] Restraints/ListedForcesTest.Ifunc/17 (0 ms) -27: [----------] 18 tests from Restraints/ListedForcesTest (4 ms total) +27: [----------] 18 tests from Restraints/ListedForcesTest (3 ms total) 27: 27: [----------] 3 tests from BondZeroLength/ListedForcesTest 27: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/0 @@ -233576,9 +233596,9 @@ 27: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (1 ms total) 27: 27: [----------] Global test environment tear-down -27: [==========] 132 tests from 9 test suites ran. (26 ms total) +27: [==========] 132 tests from 9 test suites ran. (24 ms total) 27: [ PASSED ] 132 tests. -27/96 Test #27: ListedForcesTest ............................. Passed 0.69 sec +27/96 Test #27: ListedForcesTest ............................. Passed 0.21 sec test 28 Start 28: NbnxmTests @@ -233624,7 +233644,7 @@ 28: [ OK ] KernelSetupTest.getVdwKernelTypeLjCutPotSwitch (0 ms) 28: [ RUN ] KernelSetupTest.getVdwKernelTypeAllCountThrows 28: [ OK ] KernelSetupTest.getVdwKernelTypeAllCountThrows (0 ms) -28: [----------] 18 tests from KernelSetupTest (1 ms total) +28: [----------] 18 tests from KernelSetupTest (0 ms total) 28: 28: [----------] 2 tests from SimdEnergyAccumulatorTest 28: [ RUN ] SimdEnergyAccumulatorTest.SingleEnergyGroupSimd4xM @@ -233668,9 +233688,9 @@ 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (11 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombNone (27 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch @@ -233686,7 +233706,7 @@ 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom @@ -233860,17 +233880,17 @@ 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (4 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwPotSwitch @@ -233908,19 +233928,19 @@ 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch @@ -233962,7 +233982,7 @@ 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch @@ -234196,7 +234216,7 @@ 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone @@ -234264,7 +234284,7 @@ 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombLB -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombLB (1 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombLB (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone @@ -234286,9 +234306,9 @@ 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom @@ -234298,9 +234318,9 @@ 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (1 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB (1 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone @@ -234322,9 +234342,9 @@ 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom @@ -234358,11 +234378,11 @@ 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom @@ -234394,11 +234414,11 @@ 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support @@ -234759,10 +234779,10 @@ 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) -28: [----------] 360 tests from Combinations/NbnxmKernelTest (442 ms total) +28: [----------] 360 tests from Combinations/NbnxmKernelTest (394 ms total) 28: 28: [----------] Global test environment tear-down -28: [==========] 383 tests from 4 test suites ran. (445 ms total) +28: [==========] 383 tests from 4 test suites ran. (394 ms total) 28: [ PASSED ] 185 tests. 28: [ SKIPPED ] 198 tests, listed below: 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom @@ -234963,7 +234983,7 @@ 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom -28/96 Test #28: NbnxmTests ................................... Passed 0.85 sec +28/96 Test #28: NbnxmTests ................................... Passed 0.59 sec test 29 Start 29: NbnxmGpuTests @@ -234973,7 +234993,7 @@ 29: [==========] Running 0 tests from 0 test suites. 29: [==========] 0 tests from 0 test suites ran. (0 ms total) 29: [ PASSED ] 0 tests. -29/96 Test #29: NbnxmGpuTests ................................ Passed 0.51 sec +29/96 Test #29: NbnxmGpuTests ................................ Passed 0.20 sec test 30 Start 30: CommandLineUnitTests @@ -234988,8 +235008,8 @@ 30: [ RUN ] CommandLineHelpModuleTest.PrintsHelpOnTopic 30: [ OK ] CommandLineHelpModuleTest.PrintsHelpOnTopic (0 ms) 30: [ RUN ] CommandLineHelpModuleTest.ExportsHelp -30: [ OK ] CommandLineHelpModuleTest.ExportsHelp (102 ms) -30: [----------] 3 tests from CommandLineHelpModuleTest (103 ms total) +30: [ OK ] CommandLineHelpModuleTest.ExportsHelp (0 ms) +30: [----------] 3 tests from CommandLineHelpModuleTest (1 ms total) 30: 30: [----------] 7 tests from CommandLineHelpWriterTest 30: [ RUN ] CommandLineHelpWriterTest.HandlesOptionTypes @@ -235062,10 +235082,10 @@ 30: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromCurrentDirectory 30: [ OK ] CommandLineProgramContextTest.FindsBinaryFromCurrentDirectory (0 ms) 30: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromAbsoluteSymLink -30: [ OK ] CommandLineProgramContextTest.FindsBinaryFromAbsoluteSymLink (1 ms) +30: [ OK ] CommandLineProgramContextTest.FindsBinaryFromAbsoluteSymLink (0 ms) 30: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromRelativeSymLink 30: [ OK ] CommandLineProgramContextTest.FindsBinaryFromRelativeSymLink (0 ms) -30: [----------] 6 tests from CommandLineProgramContextTest (1 ms total) +30: [----------] 6 tests from CommandLineProgramContextTest (0 ms total) 30: 30: [----------] 3 tests from OutputNamesTest 30: [ RUN ] OutputNamesTest.CanBeSuffixed @@ -235119,15 +235139,15 @@ 30: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFile 30: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFile (0 ms) 30: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName -30: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (368 ms) +30: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (42 ms) 30: [ RUN ] ParseCommonArgsTest.CanKeepUnknownArgs 30: [ OK ] ParseCommonArgsTest.CanKeepUnknownArgs (0 ms) -30: [----------] 22 tests from ParseCommonArgsTest (370 ms total) +30: [----------] 22 tests from ParseCommonArgsTest (45 ms total) 30: 30: [----------] Global test environment tear-down -30: [==========] 60 tests from 7 test suites ran. (478 ms total) +30: [==========] 60 tests from 7 test suites ran. (49 ms total) 30: [ PASSED ] 60 tests. -30/96 Test #30: CommandLineUnitTests ......................... Passed 0.74 sec +30/96 Test #30: CommandLineUnitTests ......................... Passed 0.24 sec test 31 Start 31: DomDecTests @@ -235163,7 +235183,7 @@ 31: [----------] Global test environment tear-down 31: [==========] 9 tests from 2 test suites ran. (0 ms total) 31: [ PASSED ] 9 tests. -31/96 Test #31: DomDecTests .................................. Passed 0.27 sec +31/96 Test #31: DomDecTests .................................. Passed 0.18 sec test 32 Start 32: DomDecMpiTests @@ -235186,7 +235206,7 @@ 32: [----------] Global test environment tear-down 32: [==========] 4 tests from 1 test suite ran. (0 ms total) 32: [ PASSED ] 4 tests. -32/96 Test #32: DomDecMpiTests ............................... Passed 1.38 sec +32/96 Test #32: DomDecMpiTests ............................... Passed 0.31 sec test 33 Start 33: EwaldUnitTests @@ -235212,7 +235232,7 @@ 33: 33: [----------] 108 tests from Pme_SplineAndSpreadTest 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (2 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_fused spline and spread @@ -235242,11 +235262,11 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (0 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spread @@ -235316,9 +235336,9 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (1 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (2 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spread @@ -235352,9 +235372,9 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spread @@ -235427,7 +235447,7 @@ 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) -33: [----------] 108 tests from Pme_SplineAndSpreadTest (93 ms total) +33: [----------] 108 tests from Pme_SplineAndSpreadTest (90 ms total) 33: 33: [----------] 64 tests from Pme_SolveTest 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -235686,7 +235706,7 @@ 33: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 33: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -33: [----------] 64 tests from Pme_SolveTest (15 ms total) +33: [----------] 64 tests from Pme_SolveTest (14 ms total) 33: 33: [----------] 32 tests from PmeDiffEwaldQ_SolveTest 33: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -235948,7 +235968,7 @@ 33: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 33: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 33: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) -33: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (8 ms total) +33: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (7 ms total) 33: 33: [----------] 64 tests from PmeDiffEps_SolveTest 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -236207,7 +236227,7 @@ 33: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 33: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -33: [----------] 64 tests from PmeDiffEps_SolveTest (13 ms total) +33: [----------] 64 tests from PmeDiffEps_SolveTest (11 ms total) 33: 33: [----------] 72 tests from Pme_GatherTest 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_1_atom @@ -236354,7 +236374,7 @@ 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) -33: [----------] 72 tests from Pme_GatherTest (20 ms total) +33: [----------] 72 tests from Pme_GatherTest (16 ms total) 33: 33: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest 33: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 @@ -236385,7 +236405,7 @@ 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (1 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (0 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (1 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (1 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 @@ -236397,31 +236417,31 @@ 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (3 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (1 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (1 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (1 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (1 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (1 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (1 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (1 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (1 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (1 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (1 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (1 ms) -33: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (39 ms total) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (0 ms) +33: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (30 ms total) 33: 33: [----------] Global test environment tear-down -33: [==========] 407 tests from 9 test suites ran. (198 ms total) +33: [==========] 407 tests from 9 test suites ran. (176 ms total) 33: [ PASSED ] 311 tests. 33: [ SKIPPED ] 96 tests, listed below: 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -236520,7 +236540,7 @@ 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy -33/96 Test #33: EwaldUnitTests ............................... Passed 0.69 sec +33/96 Test #33: EwaldUnitTests ............................... Passed 0.39 sec test 34 Start 34: FFTUnitTests @@ -236534,7 +236554,7 @@ 34: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (4 ms) 34: [ RUN ] ManyFFTTest.Real1DLength48Multi5Test 34: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (13 ms) -34: [----------] 2 tests from ManyFFTTest (18 ms total) +34: [----------] 2 tests from ManyFFTTest (17 ms total) 34: 34: [----------] 1 test from FFTTest 34: [ RUN ] FFTTest.Real2DLength18_15Test @@ -236562,19 +236582,19 @@ 34: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (7 ms) 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/4 34: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (10 ms) -34: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (25 ms total) +34: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (26 ms total) 34: 34: [----------] 2 tests from Works/ParameterizedFFTTest3D 34: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 34: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (0 ms) 34: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 34: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (0 ms) -34: [----------] 2 tests from Works/ParameterizedFFTTest3D (1 ms total) +34: [----------] 2 tests from Works/ParameterizedFFTTest3D (2 ms total) 34: 34: [----------] Global test environment tear-down -34: [==========] 15 tests from 4 test suites ran. (49 ms total) +34: [==========] 15 tests from 4 test suites ran. (50 ms total) 34: [ PASSED ] 15 tests. -34/96 Test #34: FFTUnitTests ................................. Passed 0.42 sec +34/96 Test #34: FFTUnitTests ................................. Passed 0.26 sec test 35 Start 35: GpuUtilsUnitTests @@ -236784,9 +236804,9 @@ 35: [----------] 4 tests from AllocatorTest/3 (0 ms total) 35: 35: [----------] Global test environment tear-down -35: [==========] 67 tests from 22 test suites ran. (0 ms total) +35: [==========] 67 tests from 22 test suites ran. (1 ms total) 35: [ PASSED ] 67 tests. -35/96 Test #35: GpuUtilsUnitTests ............................ Passed 0.47 sec +35/96 Test #35: GpuUtilsUnitTests ............................ Passed 0.20 sec test 36 Start 36: HardwareUnitTests @@ -236802,14 +236822,14 @@ 36: 36: [----------] 4 tests from HardwareTopologyTest 36: [ RUN ] HardwareTopologyTest.Execute -36: [ OK ] HardwareTopologyTest.Execute (16 ms) +36: [ OK ] HardwareTopologyTest.Execute (13 ms) 36: [ RUN ] HardwareTopologyTest.HwlocExecute -36: [ OK ] HardwareTopologyTest.HwlocExecute (15 ms) +36: [ OK ] HardwareTopologyTest.HwlocExecute (13 ms) 36: [ RUN ] HardwareTopologyTest.ProcessorSelfconsistency -36: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (20 ms) +36: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (13 ms) 36: [ RUN ] HardwareTopologyTest.NumaCacheSelfconsistency -36: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (15 ms) -36: [----------] 4 tests from HardwareTopologyTest (67 ms total) +36: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (13 ms) +36: [----------] 4 tests from HardwareTopologyTest (53 ms total) 36: 36: [----------] 1 test from DevicesManagerTest 36: [ RUN ] DevicesManagerTest.Serialization @@ -236824,7 +236844,7 @@ 36: 36: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest 36: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 -36: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) +36: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) 36: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 36: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 36: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 @@ -236833,11 +236853,11 @@ 36: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 36: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 36: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -36: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (3 ms total) +36: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (2 ms total) 36: 36: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest 36: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 -36: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) +36: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) 36: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 36: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 36: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 @@ -236862,21 +236882,21 @@ 36: 36: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest 36: [ RUN ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -36: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) -36: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (1 ms total) +36: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (11 ms) +36: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (11 ms total) 36: 36: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest 36: [ RUN ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -36: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) -36: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (2 ms total) +36: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (16 ms) +36: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (16 ms total) 36: 36: [----------] Global test environment tear-down -36: [==========] 22 tests from 10 test suites ran. (81 ms total) +36: [==========] 22 tests from 10 test suites ran. (92 ms total) 36: [ PASSED ] 22 tests. 36: 36: YOU HAVE 1 DISABLED TEST 36: -36/96 Test #36: HardwareUnitTests ............................ Passed 0.51 sec +36/96 Test #36: HardwareUnitTests ............................ Passed 0.28 sec test 37 Start 37: MathUnitTests @@ -236940,7 +236960,7 @@ 37: [ OK ] ComplexNumberTest.ComplexConjugate (0 ms) 37: [ RUN ] ComplexNumberTest.ComplexAbs2 37: [ OK ] ComplexNumberTest.ComplexAbs2 (0 ms) -37: [----------] 8 tests from ComplexNumberTest (1 ms total) +37: [----------] 8 tests from ComplexNumberTest (0 ms total) 37: 37: [----------] 11 tests from TranslateAndScaleTest 37: [ RUN ] TranslateAndScaleTest.identityTransformation @@ -236994,9 +237014,9 @@ 37: [ RUN ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect 37: [ OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (0 ms) 37: [ RUN ] DensitySimilarityTest.CrossCorrelationIsOne -37: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (22 ms) +37: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (18 ms) 37: [ RUN ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated -37: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (19 ms) +37: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (16 ms) 37: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated 37: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (1 ms) 37: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect @@ -237005,7 +237025,7 @@ 37: [ OK ] DensitySimilarityTest.NormalizationCorrect (0 ms) 37: [ RUN ] DensitySimilarityTest.NormalizationAllNonPositive 37: [ OK ] DensitySimilarityTest.NormalizationAllNonPositive (0 ms) -37: [----------] 14 tests from DensitySimilarityTest (43 ms total) +37: [----------] 14 tests from DensitySimilarityTest (36 ms total) 37: 37: [----------] 6 tests from StructureSimilarityTest 37: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD @@ -237084,7 +237104,7 @@ 37: [ OK ] FunctionTest.ErfAndErfInvAreInversesFloat (0 ms) 37: [ RUN ] FunctionTest.ErfAndErfInvAreInversesDouble 37: [ OK ] FunctionTest.ErfAndErfInvAreInversesDouble (0 ms) -37: [----------] 21 tests from FunctionTest (1 ms total) +37: [----------] 21 tests from FunctionTest (2 ms total) 37: 37: [----------] 2 tests from FunctionTestIntegerTypes/0, where TypeParam = signed char 37: [ RUN ] FunctionTestIntegerTypes/0.IsPowerOfTwo @@ -237665,9 +237685,9 @@ 37: [----------] 41 tests from RVecTest (0 ms total) 37: 37: [----------] Global test environment tear-down -37: [==========] 328 tests from 41 test suites ran. (49 ms total) +37: [==========] 328 tests from 41 test suites ran. (42 ms total) 37: [ PASSED ] 328 tests. -37/96 Test #37: MathUnitTests ................................ Passed 0.30 sec +37/96 Test #37: MathUnitTests ................................ Passed 0.24 sec test 38 Start 38: MdrunUtilityUnitTests @@ -237751,7 +237771,7 @@ 39: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (0 ms) 39: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce 39: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (0 ms) -39: [----------] 6 tests from ThreadAffinityMultiRankTest (2 ms total) +39: [----------] 6 tests from ThreadAffinityMultiRankTest (1 ms total) 39: 39: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest 39: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly @@ -237773,7 +237793,7 @@ 39: [----------] Global test environment tear-down 39: [==========] 13 tests from 2 test suites ran. (4 ms total) 39: [ PASSED ] 13 tests. -39/96 Test #39: MdrunUtilityMpiUnitTests ..................... Passed 0.27 sec +39/96 Test #39: MdrunUtilityMpiUnitTests ..................... Passed 0.28 sec test 40 Start 40: MDSpanTests @@ -237903,10 +237923,10 @@ 41: 41: [----------] 2 tests from CheckpointDataTest 41: [ RUN ] CheckpointDataTest.SingleDataTest -41: [ OK ] CheckpointDataTest.SingleDataTest (2559 ms) +41: [ OK ] CheckpointDataTest.SingleDataTest (3 ms) 41: [ RUN ] CheckpointDataTest.MultiDataTest -41: [ OK ] CheckpointDataTest.MultiDataTest (15510 ms) -41: [----------] 2 tests from CheckpointDataTest (18070 ms total) +41: [ OK ] CheckpointDataTest.MultiDataTest (17 ms) +41: [----------] 2 tests from CheckpointDataTest (21 ms total) 41: 41: [----------] 7 tests from ForceBuffers 41: [ RUN ] ForceBuffers.ConstructsUnpinned @@ -238095,9 +238115,9 @@ 41: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest (0 ms total) 41: 41: [----------] Global test environment tear-down -41: [==========] 97 tests from 7 test suites ran. (18072 ms total) +41: [==========] 97 tests from 7 test suites ran. (23 ms total) 41: [ PASSED ] 97 tests. -41/96 Test #41: MdtypesUnitTest .............................. Passed 18.42 sec +41/96 Test #41: MdtypesUnitTest .............................. Passed 0.21 sec test 42 Start 42: OnlineHelpUnitTests @@ -238165,7 +238185,7 @@ 42: [----------] Global test environment tear-down 42: [==========] 22 tests from 4 test suites ran. (2 ms total) 42: [ PASSED ] 22 tests. -42/96 Test #42: OnlineHelpUnitTests .......................... Passed 0.58 sec +42/96 Test #42: OnlineHelpUnitTests .......................... Passed 0.19 sec test 43 Start 43: OptionsUnitTests @@ -238455,7 +238475,7 @@ 43: [----------] Global test environment tear-down 43: [==========] 112 tests from 18 test suites ran. (4 ms total) 43: [ PASSED ] 112 tests. -43/96 Test #43: OptionsUnitTests ............................. Passed 0.49 sec +43/96 Test #43: OptionsUnitTests ............................. Passed 0.19 sec test 44 Start 44: PbcutilUnitTest @@ -238556,7 +238576,7 @@ 44: [----------] Global test environment tear-down 44: [==========] 37 tests from 5 test suites ran. (7 ms total) 44: [ PASSED ] 37 tests. -44/96 Test #44: PbcutilUnitTest .............................. Passed 0.32 sec +44/96 Test #44: PbcutilUnitTest .............................. Passed 0.19 sec test 45 Start 45: RandomUnitTests @@ -238684,9 +238704,9 @@ 45: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test (0 ms total) 45: 45: [----------] Global test environment tear-down -45: [==========] 44 tests from 10 test suites ran. (2 ms total) +45: [==========] 44 tests from 10 test suites ran. (3 ms total) 45: [ PASSED ] 44 tests. -45/96 Test #45: RandomUnitTests .............................. Passed 0.26 sec +45/96 Test #45: RandomUnitTests .............................. Passed 0.19 sec test 46 Start 46: RestraintTests @@ -238703,7 +238723,7 @@ 46: [----------] Global test environment tear-down 46: [==========] 1 test from 1 test suite ran. (0 ms total) 46: [ PASSED ] 1 test. -46/96 Test #46: RestraintTests ............................... Passed 0.34 sec +46/96 Test #46: RestraintTests ............................... Passed 0.19 sec test 47 Start 47: TableUnitTests @@ -238726,14 +238746,14 @@ 47: [ RUN ] SplineTableTest/0.NumericalInputPmeCorr 47: [ OK ] SplineTableTest/0.NumericalInputPmeCorr (0 ms) 47: [ RUN ] SplineTableTest/0.TwoFunctions -47: [ OK ] SplineTableTest/0.TwoFunctions (12 ms) +47: [ OK ] SplineTableTest/0.TwoFunctions (11 ms) 47: [ RUN ] SplineTableTest/0.ThreeFunctions 47: [ OK ] SplineTableTest/0.ThreeFunctions (12 ms) 47: [ RUN ] SplineTableTest/0.Simd 47: [ OK ] SplineTableTest/0.Simd (2 ms) 47: [ RUN ] SplineTableTest/0.SimdTwoFunctions 47: [ OK ] SplineTableTest/0.SimdTwoFunctions (11 ms) -47: [----------] 10 tests from SplineTableTest/0 (47 ms total) +47: [----------] 10 tests from SplineTableTest/0 (46 ms total) 47: 47: [----------] 10 tests from SplineTableTest/1, where TypeParam = gmx::CubicSplineTable 47: [ RUN ] SplineTableTest/1.HandlesIncorrectInput @@ -238759,9 +238779,9 @@ 47: [----------] 10 tests from SplineTableTest/1 (8 ms total) 47: 47: [----------] Global test environment tear-down -47: [==========] 20 tests from 2 test suites ran. (56 ms total) +47: [==========] 20 tests from 2 test suites ran. (55 ms total) 47: [ PASSED ] 20 tests. -47/96 Test #47: TableUnitTests ............................... Passed 0.59 sec +47/96 Test #47: TableUnitTests ............................... Passed 0.24 sec test 48 Start 48: TaskAssignmentUnitTests @@ -238785,7 +238805,7 @@ 48: [----------] Global test environment tear-down 48: [==========] 3 tests from 2 test suites ran. (0 ms total) 48: [ PASSED ] 3 tests. -48/96 Test #48: TaskAssignmentUnitTests ...................... Passed 0.53 sec +48/96 Test #48: TaskAssignmentUnitTests ...................... Passed 0.19 sec test 49 Start 49: GmxTimingTests @@ -238812,7 +238832,7 @@ 49: [----------] Global test environment tear-down 49: [==========] 6 tests from 1 test suite ran. (1 ms total) 49: [ PASSED ] 6 tests. -49/96 Test #49: GmxTimingTests ............................... Passed 0.27 sec +49/96 Test #49: GmxTimingTests ............................... Passed 0.19 sec test 50 Start 50: TopologyTest @@ -238878,7 +238898,7 @@ 50: be removed in a future GROMACS version. Please, consider 50: using another file format for your input. 50: -50: [ OK ] IndexTest.WriteIndexWorks (3 ms) +50: [ OK ] IndexTest.WriteIndexWorks (2 ms) 50: [ RUN ] IndexTest.WriteAndReadIndexWorks 50: 50: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -238890,8 +238910,8 @@ 50: be removed in a future GROMACS version. Please, consider 50: using another file format for your input. 50: -50: [ OK ] IndexTest.WriteAndReadIndexWorks (1 ms) -50: [----------] 3 tests from IndexTest (8 ms total) +50: [ OK ] IndexTest.WriteAndReadIndexWorks (2 ms) +50: [----------] 3 tests from IndexTest (7 ms total) 50: 50: [----------] 4 tests from MtopTest 50: [ RUN ] MtopTest.RangeBasedLoop @@ -238915,7 +238935,7 @@ 50: [ RUN ] StringTableTest.AddSingleEntry 50: [ OK ] StringTableTest.AddSingleEntry (0 ms) 50: [ RUN ] StringTableTest.CanAccessWithAt -50: [ OK ] StringTableTest.CanAccessWithAt (0 ms) +50: [ OK ] StringTableTest.CanAccessWithAt (2 ms) 50: [ RUN ] StringTableTest.CanAccessWithBracket 50: [ OK ] StringTableTest.CanAccessWithBracket (0 ms) 50: [ RUN ] StringTableTest.ThrowsOutOfRange @@ -238938,7 +238958,7 @@ 50: [ OK ] StringTableTest.RoundtripWithCorrectStringIndices (0 ms) 50: [ RUN ] StringTableTest.CanCopyToLegacyTable 50: [ OK ] StringTableTest.CanCopyToLegacyTable (0 ms) -50: [----------] 13 tests from StringTableTest (2 ms total) +50: [----------] 13 tests from StringTableTest (4 ms total) 50: 50: [----------] 6 tests from LegacySymtabTest 50: [ RUN ] LegacySymtabTest.EmptyOnOpen @@ -239185,15 +239205,15 @@ 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 (0 ms) -50: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (11 ms total) +50: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (13 ms total) 50: 50: [----------] Global test environment tear-down -50: [==========] 153 tests from 10 test suites ran. (23 ms total) +50: [==========] 153 tests from 10 test suites ran. (25 ms total) 50: [ PASSED ] 153 tests. 50: 50: YOU HAVE 1 DISABLED TEST 50: -50/96 Test #50: TopologyTest ................................. Passed 0.43 sec +50/96 Test #50: TopologyTest ................................. Passed 0.21 sec test 51 Start 51: PullTest @@ -239228,7 +239248,7 @@ 51: [----------] Global test environment tear-down 51: [==========] 10 tests from 1 test suite ran. (0 ms total) 51: [ PASSED ] 10 tests. -51/96 Test #51: PullTest ..................................... Passed 0.52 sec +51/96 Test #51: PullTest ..................................... Passed 0.18 sec test 52 Start 52: SimdUnitTests @@ -239643,11 +239663,11 @@ 52: [ RUN ] SimdMathTest.log 52: [ OK ] SimdMathTest.log (0 ms) 52: [ RUN ] SimdMathTest.exp2 -52: [ OK ] SimdMathTest.exp2 (0 ms) +52: [ OK ] SimdMathTest.exp2 (1 ms) 52: [ RUN ] SimdMathTest.exp2Unsafe 52: [ OK ] SimdMathTest.exp2Unsafe (0 ms) 52: [ RUN ] SimdMathTest.exp -52: [ OK ] SimdMathTest.exp (0 ms) +52: [ OK ] SimdMathTest.exp (1 ms) 52: [ RUN ] SimdMathTest.expUnsafe 52: [ OK ] SimdMathTest.expUnsafe (0 ms) 52: [ RUN ] SimdMathTest.pow @@ -239728,7 +239748,7 @@ 52: [ OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (0 ms) 52: [ RUN ] SimdMathTest.pmePotentialCorrectionSingleAccuracy 52: [ OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) -52: [----------] 56 tests from SimdMathTest (26 ms total) +52: [----------] 56 tests from SimdMathTest (28 ms total) 52: 52: [----------] 1 test from EmptyArrayRefTest 52: [ RUN ] EmptyArrayRefTest.IsEmpty @@ -239880,9 +239900,9 @@ 52: [----------] 1 test from Simd4VectorOperationsTest (0 ms total) 52: 52: [----------] Global test environment tear-down -52: [==========] 288 tests from 22 test suites ran. (28 ms total) +52: [==========] 288 tests from 22 test suites ran. (30 ms total) 52: [ PASSED ] 288 tests. -52/96 Test #52: SimdUnitTests ................................ Passed 0.30 sec +52/96 Test #52: SimdUnitTests ................................ Passed 0.22 sec test 53 Start 53: CompatibilityHelpersTests @@ -239930,7 +239950,7 @@ 53: [----------] Global test environment tear-down 53: [==========] 9 tests from 6 test suites ran. (0 ms total) 53: [ PASSED ] 9 tests. -53/96 Test #53: CompatibilityHelpersTests .................... Passed 0.26 sec +53/96 Test #53: CompatibilityHelpersTests .................... Passed 0.19 sec test 54 Start 54: GmxAnaTest @@ -239971,7 +239991,7 @@ 54: Now printing out rotamer occupancies... 54: Now calculating Chi product trajectories... 54: Printing chiproductLYS1.xvg and histo-chiprodLYS1.xvg Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg Printing chiproductGLU7.xvg and histo-chiprodGLU7.xvg Printing chiproductLEU8.xvg and histo-chiprodLEU8.xvg -54: [ OK ] GmxChiTest.gmxchiWorksWithAll (2831 ms) +54: [ OK ] GmxChiTest.gmxchiWorksWithAll (434 ms) 54: [ RUN ] GmxChiTest.gmxchiWorksWithr0AndrN 54: Analyzing from residue 2 to residue 6 54: 5 residues with dihedrals found @@ -239986,8 +240006,8 @@ 54: Now printing out rotamer occupancies... 54: Now calculating Chi product trajectories... 54: Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg -54: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (2126 ms) -54: [----------] 2 tests from GmxChiTest (5036 ms total) +54: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (200 ms) +54: [----------] 2 tests from GmxChiTest (708 ms total) 54: 54: [----------] 10 tests from MindistTest 54: [ RUN ] MindistTest.mindistWorksWithSingleAtoms @@ -240001,7 +240021,7 @@ 54: Reading frame 0 time 0.000 Last frame 0 time 0.000 54: Selected 0: 'atom1' 54: Selected 1: 'atom2' -54: [ OK ] MindistTest.mindistWorksWithSingleAtoms (165 ms) +54: [ OK ] MindistTest.mindistWorksWithSingleAtoms (3 ms) 54: [ RUN ] MindistTest.mindistWorksWithMultipleAtoms 54: Group 0 ( atom1) has 1 elements 54: Group 1 ( atom2) has 1 elements @@ -240037,7 +240057,7 @@ 54: Reading frame 0 time 0.000 Last frame 0 time 0.000 54: Selected 0: 'atom1' 54: Selected 1: 'atom2' -54: [ OK ] MindistTest.mindistPicksUpContacts (258 ms) +54: [ OK ] MindistTest.mindistPicksUpContacts (0 ms) 54: [ RUN ] MindistTest.ngWorks 54: Group 0 ( atom1) has 1 elements 54: Group 1 ( atom2) has 1 elements @@ -240062,7 +240082,7 @@ 54: Reading frame 0 time 0.000 Last frame 0 time 0.000 54: Selected 3: 'atoms12' 54: Selected 2: 'atom3' -54: [ OK ] MindistTest.groupWorks (263 ms) +54: [ OK ] MindistTest.groupWorks (0 ms) 54: [ RUN ] MindistTest.maxDistWorks 54: Group 0 ( atom1) has 1 elements 54: Group 1 ( atom2) has 1 elements @@ -240098,7 +240118,7 @@ 54: Reading frame 0 time 0.000 Last frame 0 time 0.000 54: Selected 3: 'atoms12' 54: Selected 2: 'atom3' -54: [ OK ] MindistTest.resPerTimeWorks (259 ms) +54: [ OK ] MindistTest.resPerTimeWorks (0 ms) 54: [ RUN ] MindistTest.matrixWorks 54: Group 0 ( atom1) has 1 elements 54: Group 1 ( atom2) has 1 elements @@ -240111,7 +240131,7 @@ 54: Selected 5: 'atoms123' 54: Special case: making distance matrix between all atoms in group atoms123 54: [ OK ] MindistTest.matrixWorks (0 ms) -54: [----------] 10 tests from MindistTest (951 ms total) +54: [----------] 10 tests from MindistTest (9 ms total) 54: 54: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj 54: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 @@ -240121,7 +240141,7 @@ 54: Select a group: trr version: GMX_trn_file (single precision) 54: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 54: Selected 0: 'System' -54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (1 ms) +54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (0 ms) 54: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 54: Group 0 ( System) has 6 elements 54: Group 1 ( Water) has 6 elements @@ -240299,12 +240319,12 @@ 54: 54: Selected 0: 'System' 54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (1 ms) -54: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (16 ms total) +54: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (15 ms total) 54: 54: [----------] Global test environment tear-down -54: [==========] 31 tests from 4 test suites ran. (6004 ms total) +54: [==========] 31 tests from 4 test suites ran. (734 ms total) 54: [ PASSED ] 31 tests. -54/96 Test #54: GmxAnaTest ................................... Passed 6.25 sec +54/96 Test #54: GmxAnaTest ................................... Passed 0.93 sec test 55 Start 55: GmxPreprocessTests @@ -240320,7 +240340,7 @@ 55: 55: [----------] 4 tests from GenconfTest 55: [ RUN ] GenconfTest.nbox_Works -55: [ OK ] GenconfTest.nbox_Works (88 ms) +55: [ OK ] GenconfTest.nbox_Works (0 ms) 55: [ RUN ] GenconfTest.nbox_norenumber_Works 55: [ OK ] GenconfTest.nbox_norenumber_Works (0 ms) 55: [ RUN ] GenconfTest.nbox_dist_Works @@ -240339,7 +240359,7 @@ 55: center of geometry: 1.733667, 1.477000, 0.905167 55: center of geometry: 1.733667, 1.477000, 0.905167 55: [ OK ] GenconfTest.nbox_rot_Works (0 ms) -55: [----------] 4 tests from GenconfTest (90 ms total) +55: [----------] 4 tests from GenconfTest (2 ms total) 55: 55: [----------] 2 tests from GenionTest 55: [ RUN ] GenionTest.HighConcentrationIonPlacement @@ -240389,7 +240409,7 @@ 55: Replacing solvent molecule 155 (atom 465) with CL 55: Replacing solvent molecule 99 (atom 297) with CL 55: -55: Setting the LD random seed to -1073909959 +55: Setting the LD random seed to -1762943753 55: 55: Generated 331705 of the 331705 non-bonded parameter combinations 55: @@ -240409,7 +240429,7 @@ 55: Will try to add 4 NA ions and 4 CL ions. 55: Select a continuous group of solvent molecules 55: Selected 1: 'Water' -55: [ OK ] GenionTest.HighConcentrationIonPlacement (296 ms) +55: [ OK ] GenionTest.HighConcentrationIonPlacement (223 ms) 55: [ RUN ] GenionTest.NoIonPlacement 55: 55: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: @@ -240441,7 +240461,7 @@ 55: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 55: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 55: No ions to add, will just copy input configuration. -55: Setting the LD random seed to -1116734993 +55: Setting the LD random seed to -1627677089 55: 55: Generated 331705 of the 331705 non-bonded parameter combinations 55: @@ -240458,8 +240478,8 @@ 55: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] GenionTest.NoIonPlacement (411 ms) -55: [----------] 2 tests from GenionTest (707 ms total) +55: [ OK ] GenionTest.NoIonPlacement (207 ms) +55: [----------] 2 tests from GenionTest (431 ms total) 55: 55: [----------] 1 test from GenRestrTest 55: [ RUN ] GenRestrTest.SimpleRestraintsGenerated @@ -240547,7 +240567,7 @@ 55: 55: There were 2 NOTEs 55: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GromppDirectiveTest_edgeCaseAtomTypeNames_directives.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -55: Setting the LD random seed to 717651870 +55: Setting the LD random seed to -1077174274 55: 55: Generated 10 of the 10 non-bonded parameter combinations 55: @@ -240555,7 +240575,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to -21524635 +55: Setting gen_seed to -1345471555 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -240571,7 +240591,7 @@ 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (129 ms) +55: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (3 ms) 55: [ RUN ] GromppDirectiveTest.NoteOnDihedralNotSumToZero 55: Ignoring obsolete mdp entry 'title' 55: Generating 1-4 interactions: fudge = 0.5 @@ -240601,7 +240621,7 @@ 55: 55: 55: There were 3 NOTEs -55: Setting the LD random seed to -176239119 +55: Setting the LD random seed to -273720362 55: 55: Generated 10 of the 10 non-bonded parameter combinations 55: @@ -240609,7 +240629,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to -487587841 +55: Setting gen_seed to -324141057 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -240625,10 +240645,10 @@ 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] GromppDirectiveTest.NoteOnDihedralNotSumToZero (244 ms) +55: [ OK ] GromppDirectiveTest.NoteOnDihedralNotSumToZero (3 ms) 55: [ RUN ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy 55: [ OK ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy (0 ms) -55: [----------] 3 tests from GromppDirectiveTest (374 ms total) +55: [----------] 3 tests from GromppDirectiveTest (6 ms total) 55: 55: [----------] 6 tests from InsertMoleculesTest 55: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration @@ -240801,7 +240821,7 @@ 55: Writing generated configuration to /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesWithReplacement_out.gro 55: 55: Output configuration contains 632 atoms in 212 residues -55: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (258 ms) +55: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (3 ms) 55: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions 55: Initialising inter-atomic distances... 55: @@ -240837,8 +240857,8 @@ 55: Writing generated configuration to /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoFixedPositions_out.gro 55: 55: Output configuration contains 6 atoms in 3 residues -55: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (255 ms) -55: [----------] 6 tests from InsertMoleculesTest (519 ms total) +55: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (1 ms) +55: [----------] 6 tests from InsertMoleculesTest (9 ms total) 55: 55: [----------] 3 tests from MassRepartitioning 55: [ RUN ] MassRepartitioning.ValidCaseWorks @@ -240880,7 +240900,7 @@ 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: -55: [ OK ] GetIrTest.AcceptsKeyWithoutValue (102 ms) +55: [ OK ] GetIrTest.AcceptsKeyWithoutValue (1 ms) 55: [ RUN ] GetIrTest.RejectsValueWithoutKey 55: [ OK ] GetIrTest.RejectsValueWithoutKey (0 ms) 55: [ RUN ] GetIrTest.RejectsEmptyKeyAndEmptyValue @@ -241016,7 +241036,7 @@ 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: -55: [ OK ] GetIrTest.AcceptsImplicitSolventNo (1 ms) +55: [ OK ] GetIrTest.AcceptsImplicitSolventNo (2 ms) 55: [ RUN ] GetIrTest.RejectsImplicitSolventYes 55: [ OK ] GetIrTest.RejectsImplicitSolventYes (0 ms) 55: [ RUN ] GetIrTest.AcceptsMimic @@ -241145,7 +241165,7 @@ 55: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (1 ms) 55: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta 55: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (1 ms) -55: [----------] 35 tests from GetIrTest (147 ms total) +55: [----------] 35 tests from GetIrTest (47 ms total) 55: 55: [----------] 6 tests from SolvateTest 55: [ RUN ] SolvateTest.cs_box_Works @@ -241276,7 +241296,7 @@ 55: 55: Processing topology 55: Adding line for 886 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_cp_p_Works_spc-and-methanol.top) -55: [ OK ] SolvateTest.cs_cp_p_Works (326 ms) +55: [ OK ] SolvateTest.cs_cp_p_Works (14 ms) 55: [ RUN ] SolvateTest.shell_Works 55: Reading solute configuration 55: Reading solvent configuration @@ -241367,7 +241387,7 @@ 55: Processing topology 55: Adding line for 1876 solvent molecules with resname (HOH) to topology file (/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) 55: Adding line for 2169 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) -55: [ OK ] SolvateTest.update_Topology_Works (282 ms) +55: [ OK ] SolvateTest.update_Topology_Works (50 ms) 55: [ RUN ] SolvateTest.cs_pdb_big_box_Works 55: Reading solvent configuration 55: @@ -241408,8 +241428,8 @@ 55: Density : 826.409 (g/l) 55: Number of solvent molecules: 221 55: -55: [ OK ] SolvateTest.cs_pdb_big_box_Works (5 ms) -55: [----------] 6 tests from SolvateTest (638 ms total) +55: [ OK ] SolvateTest.cs_pdb_big_box_Works (6 ms) +55: [----------] 6 tests from SolvateTest (96 ms total) 55: 55: [----------] 1 test from TopDirTests 55: [ RUN ] TopDirTests.NamesArrayHasCorrectSize @@ -241687,7 +241707,7 @@ 55: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 55: Skipping interaction type that does not represent a interaction with parameters converted in grompp 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVtemp_dl (0 ms) -55: [----------] 95 tests from InteractionFunctionKind/ConvertInteractionsTest (1 ms total) +55: [----------] 95 tests from InteractionFunctionKind/ConvertInteractionsTest (2 ms total) 55: 55: [----------] 45 tests from SinglePeptideFragments/EditconfTest 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 @@ -241695,7 +241715,7 @@ 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 (2 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 (3 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241707,7 +241727,7 @@ 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 (90 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241753,7 +241773,7 @@ 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 55: 55: Select a group for output: @@ -241773,7 +241793,7 @@ 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 55: 55: Select a group for output: @@ -241783,7 +241803,7 @@ 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 (0 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 55: 55: Select a group for output: @@ -241793,7 +241813,7 @@ 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 (0 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 55: 55: Select a group for output: @@ -241803,7 +241823,7 @@ 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 (0 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/6 55: 55: Select a group for output: @@ -242090,7 +242110,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/6 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/6 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/7 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -242149,7 +242169,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/0 (2 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/0 (3 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/1 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -242206,7 +242226,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 (104 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/4 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -242263,7 +242283,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/6 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/6 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/7 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -242302,7 +242322,7 @@ 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? 55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 (1 ms) -55: [----------] 45 tests from SinglePeptideFragments/EditconfTest (266 ms total) +55: [----------] 45 tests from SinglePeptideFragments/EditconfTest (82 ms total) 55: 55: [----------] 16 tests from CorrectVelocity/MaxwellTest 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/0 @@ -242337,7 +242357,7 @@ 55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/14 (0 ms) 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/15 55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/15 (0 ms) -55: [----------] 16 tests from CorrectVelocity/MaxwellTest (9 ms total) +55: [----------] 16 tests from CorrectVelocity/MaxwellTest (10 ms total) 55: 55: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 @@ -242365,7 +242385,7 @@ 55: 55: 55: There were 2 NOTEs -55: Setting the LD random seed to 1602224109 +55: Setting the LD random seed to 2147483103 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: @@ -242373,7 +242393,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to 1942978294 +55: Setting gen_seed to 1610611711 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -242389,7 +242409,7 @@ 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/2 (255 ms) +55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/2 (3 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/3 55: Ignoring obsolete mdp entry 'title' 55: Generating 1-4 interactions: fudge = 0.5 @@ -242411,7 +242431,7 @@ 55: 55: 55: There were 2 NOTEs -55: Setting the LD random seed to -284565767 +55: Setting the LD random seed to -78909190 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: @@ -242419,7 +242439,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to -50332937 +55: Setting gen_seed to 2144026102 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -242435,7 +242455,7 @@ 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/3 (57 ms) +55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/3 (2 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 55: Ignoring obsolete mdp entry 'title' 55: Generating 1-4 interactions: fudge = 0.5 @@ -242457,7 +242477,7 @@ 55: 55: 55: There were 2 NOTEs -55: Setting the LD random seed to -37 +55: Setting the LD random seed to -34275586 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: @@ -242465,7 +242485,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to 2130673662 +55: Setting gen_seed to -94536233 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -242481,7 +242501,7 @@ 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 (365 ms) +55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 (2 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 55: Ignoring obsolete mdp entry 'title' 55: Generating 1-4 interactions: fudge = 0.5 @@ -242503,7 +242523,7 @@ 55: 55: 55: There were 2 NOTEs -55: Setting the LD random seed to -1090597957 +55: Setting the LD random seed to -1110204981 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: @@ -242511,7 +242531,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to -1083185169 +55: Setting gen_seed to -336223399 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -242527,7 +242547,7 @@ 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 (341 ms) +55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 (3 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 (0 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/7 @@ -242569,7 +242589,7 @@ 55: 55: 55: There were 2 NOTEs -55: Setting the LD random seed to 1606080583 +55: Setting the LD random seed to -540672353 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: @@ -242577,7 +242597,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to -76036129 +55: Setting gen_seed to -8832522 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -242593,7 +242613,7 @@ 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/16 (217 ms) +55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/16 (2 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 55: Ignoring obsolete mdp entry 'title' 55: Generating 1-4 interactions: fudge = 0.5 @@ -242615,7 +242635,7 @@ 55: 55: 55: There were 2 NOTEs -55: Setting the LD random seed to -81265896 +55: Setting the LD random seed to 2079948733 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: @@ -242623,7 +242643,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to -287652265 +55: Setting gen_seed to -536969757 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -242639,7 +242659,7 @@ 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 (300 ms) +55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 (2 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 (0 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 @@ -242667,7 +242687,7 @@ 55: 55: 55: There were 2 NOTEs -55: Setting the LD random seed to -637665349 +55: Setting the LD random seed to -1721935911 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: @@ -242675,7 +242695,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to -554836627 +55: Setting gen_seed to -344459787 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -242691,13 +242711,13 @@ 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 (146 ms) +55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 (2 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 (0 ms) -55: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest (1687 ms total) +55: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest (24 ms total) 55: 55: [----------] Global test environment tear-down -55: [==========] 260 tests from 16 test suites ran. (4445 ms total) +55: [==========] 260 tests from 16 test suites ran. (715 ms total) 55: [ PASSED ] 220 tests. 55: [ SKIPPED ] 40 tests, listed below: 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_1_2_Pol_ @@ -242740,7 +242760,7 @@ 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVbonded_dl 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVrestraint_dl 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVtemp_dl -55/96 Test #55: GmxPreprocessTests ........................... Passed 4.71 sec +55/96 Test #55: GmxPreprocessTests ........................... Passed 0.91 sec test 56 Start 56: Pdb2gmx1Test @@ -242829,7 +242849,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (184 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -242912,7 +242932,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (538 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -242991,7 +243011,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (263 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243072,7 +243092,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (262 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243155,7 +243175,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (515 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (47 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243238,7 +243258,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (541 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243324,7 +243344,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (278 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243406,7 +243426,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (256 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243490,7 +243510,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (120 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (17 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243576,7 +243596,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (400 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (93 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243656,7 +243676,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (99 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (80 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243739,7 +243759,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (676 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (190 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243818,7 +243838,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (120 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (163 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243899,7 +243919,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (388 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (163 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243982,7 +244002,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (558 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (176 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244065,7 +244085,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (517 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (165 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244151,7 +244171,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (272 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (170 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244233,7 +244253,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (249 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (132 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244317,7 +244337,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (275 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (35 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244403,7 +244423,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (817 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (149 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244483,7 +244503,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (258 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244566,7 +244586,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (372 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244645,7 +244665,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (95 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244726,7 +244746,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (599 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244809,7 +244829,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (319 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (45 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244892,7 +244912,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (426 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244978,7 +244998,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (405 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -245060,7 +245080,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (342 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -245144,7 +245164,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (286 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (17 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -245230,13 +245250,13 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (435 ms) -56: [----------] 30 tests from Oplsaa/Pdb2gmxTest (10882 ms total) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (51 ms) +56: [----------] 30 tests from Oplsaa/Pdb2gmxTest (1961 ms total) 56: 56: [----------] Global test environment tear-down -56: [==========] 30 tests from 1 test suite ran. (10882 ms total) +56: [==========] 30 tests from 1 test suite ran. (1962 ms total) 56: [ PASSED ] 30 tests. -56/96 Test #56: Pdb2gmx1Test ................................. Passed 11.17 sec +56/96 Test #56: Pdb2gmx1Test ................................. Passed 2.15 sec test 57 Start 57: Pdb2gmx2Test @@ -245461,7 +245481,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -245680,7 +245700,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (480 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -245895,7 +245915,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (332 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -246112,7 +246132,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (360 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -246331,7 +246351,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (614 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (37 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -246550,7 +246570,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (330 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -246772,7 +246792,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (428 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -246990,7 +247010,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (303 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -247210,7 +247230,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (256 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -247432,7 +247452,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (188 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (45 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -247648,7 +247668,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (240 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -247867,7 +247887,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (173 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -248082,7 +248102,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (260 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -248299,7 +248319,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (169 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -248518,7 +248538,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (300 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (36 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -248737,7 +248757,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (518 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -248959,7 +248979,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (176 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -249177,7 +249197,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (174 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -249397,7 +249417,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (212 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -249619,8 +249639,8 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (263 ms) -57: [----------] 20 tests from G43a1/Pdb2gmxTest (5810 ms total) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (37 ms) +57: [----------] 20 tests from G43a1/Pdb2gmxTest (474 ms total) 57: 57: [----------] 20 tests from G53a6/Pdb2gmxTest 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -249848,7 +249868,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (349 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -250077,7 +250097,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (244 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -250302,7 +250322,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (173 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -250529,7 +250549,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (176 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -250758,7 +250778,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (424 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (38 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -250987,7 +251007,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (182 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -251219,7 +251239,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (290 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -251447,7 +251467,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (151 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -251677,7 +251697,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (258 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -251909,7 +251929,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (183 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (40 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -252135,7 +252155,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (94 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -252364,7 +252384,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (192 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -252589,7 +252609,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (128 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -252816,7 +252836,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (157 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -253045,7 +253065,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (174 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (38 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -253274,7 +253294,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (129 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -253506,7 +253526,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (107 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -253734,7 +253754,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (288 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -253964,7 +253984,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (74 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -254196,13 +254216,13 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (139 ms) -57: [----------] 20 tests from G53a6/Pdb2gmxTest (3920 ms total) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (40 ms) +57: [----------] 20 tests from G53a6/Pdb2gmxTest (506 ms total) 57: 57: [----------] Global test environment tear-down -57: [==========] 40 tests from 2 test suites ran. (9731 ms total) +57: [==========] 40 tests from 2 test suites ran. (981 ms total) 57: [ PASSED ] 40 tests. -57/96 Test #57: Pdb2gmx2Test ................................. Passed 10.00 sec +57/96 Test #57: Pdb2gmx2Test ................................. Passed 1.17 sec test 58 Start 58: Pdb2gmx3Test @@ -254302,7 +254322,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (27 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -254396,7 +254416,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (187 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -254486,7 +254506,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -254578,7 +254598,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (87 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -254672,7 +254692,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (138 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (56 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -254766,7 +254786,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (279 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -254863,7 +254883,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (279 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -254956,7 +254976,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (75 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -255051,7 +255071,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (117 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -255148,8 +255168,8 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (89 ms) -58: [----------] 10 tests from Amber/Pdb2gmxTest (1308 ms total) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (60 ms) +58: [----------] 10 tests from Amber/Pdb2gmxTest (307 ms total) 58: 58: [----------] 1 test from AmberTip4p/Pdb2gmxTest 58: [ RUN ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full @@ -255227,8 +255247,8 @@ 58: The Amber99sb-ildn force field and the tip4p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (11 ms) -58: [----------] 1 test from AmberTip4p/Pdb2gmxTest (11 ms total) +58: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (10 ms) +58: [----------] 1 test from AmberTip4p/Pdb2gmxTest (10 ms total) 58: 58: [----------] 12 tests from Charmm/Pdb2gmxTest 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -255328,7 +255348,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (68 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -255429,7 +255449,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (207 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -255526,7 +255546,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (107 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -255625,7 +255645,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (68 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -255726,7 +255746,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (269 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (50 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -255813,7 +255833,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (116 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (10 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -255914,7 +255934,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (143 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -256018,7 +256038,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (54 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -256118,7 +256138,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (108 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -256220,7 +256240,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (106 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -256324,7 +256344,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (250 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (54 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -256414,8 +256434,8 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (180 ms) -58: [----------] 12 tests from Charmm/Pdb2gmxTest (1682 ms total) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (11 ms) +58: [----------] 12 tests from Charmm/Pdb2gmxTest (301 ms total) 58: 58: [----------] 8 tests from ChainSep/Pdb2gmxTest 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file @@ -256529,7 +256549,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (180 ms) +58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (21 ms) 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -256723,7 +256743,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (21 ms) +58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (18 ms) 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -256835,7 +256855,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (116 ms) +58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (21 ms) 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -257029,7 +257049,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (360 ms) +58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (18 ms) 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -257147,7 +257167,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (106 ms) +58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (21 ms) 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -257385,7 +257405,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (295 ms) +58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (19 ms) 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -257491,7 +257511,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (25 ms) +58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (20 ms) 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -257642,8 +257662,8 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (265 ms) -58: [----------] 8 tests from ChainSep/Pdb2gmxTest (1372 ms total) +58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (17 ms) +58: [----------] 8 tests from ChainSep/Pdb2gmxTest (159 ms total) 58: 58: [----------] 4 tests from ChainChanges/Pdb2gmxTest 58: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file @@ -257787,7 +257807,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (208 ms) +58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (13 ms) 58: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -257929,7 +257949,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (199 ms) +58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (13 ms) 58: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -258071,7 +258091,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (268 ms) +58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (13 ms) 58: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -258213,8 +258233,8 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (271 ms) -58: [----------] 4 tests from ChainChanges/Pdb2gmxTest (948 ms total) +58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (13 ms) +58: [----------] 4 tests from ChainChanges/Pdb2gmxTest (54 ms total) 58: 58: [----------] 4 tests from Cyclic/Pdb2gmxTest 58: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file @@ -258471,7 +258491,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (370 ms) +58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (173 ms) 58: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -258558,7 +258578,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (226 ms) +58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (47 ms) 58: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -258738,7 +258758,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (509 ms) +58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (264 ms) 58: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -258825,13 +258845,13 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (183 ms) -58: [----------] 4 tests from Cyclic/Pdb2gmxTest (1290 ms total) +58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (46 ms) +58: [----------] 4 tests from Cyclic/Pdb2gmxTest (531 ms total) 58: 58: [----------] Global test environment tear-down -58: [==========] 39 tests from 6 test suites ran. (6613 ms total) +58: [==========] 39 tests from 6 test suites ran. (1365 ms total) 58: [ PASSED ] 39 tests. -58/96 Test #58: Pdb2gmx3Test ................................. Passed 6.81 sec +58/96 Test #58: Pdb2gmx3Test ................................. Passed 1.55 sec test 59 Start 59: CorrelationsTest @@ -258842,26 +258862,26 @@ 59: [----------] Global test environment set-up. 59: [----------] 10 tests from AutocorrTest 59: [ RUN ] AutocorrTest.EacNormal -59: [ OK ] AutocorrTest.EacNormal (38 ms) +59: [ OK ] AutocorrTest.EacNormal (36 ms) 59: [ RUN ] AutocorrTest.EacNoNormalize -59: [ OK ] AutocorrTest.EacNoNormalize (22 ms) +59: [ OK ] AutocorrTest.EacNoNormalize (31 ms) 59: [ RUN ] AutocorrTest.EacCos -59: [ OK ] AutocorrTest.EacCos (42 ms) +59: [ OK ] AutocorrTest.EacCos (88 ms) 59: [ RUN ] AutocorrTest.EacVector -59: [ OK ] AutocorrTest.EacVector (66 ms) +59: [ OK ] AutocorrTest.EacVector (62 ms) 59: [ RUN ] AutocorrTest.EacRcross 59: [ OK ] AutocorrTest.EacRcross (1 ms) 59: [ RUN ] AutocorrTest.EacP0 -59: [ OK ] AutocorrTest.EacP0 (63 ms) +59: [ OK ] AutocorrTest.EacP0 (62 ms) 59: [ RUN ] AutocorrTest.EacP1 -59: [ OK ] AutocorrTest.EacP1 (65 ms) +59: [ OK ] AutocorrTest.EacP1 (66 ms) 59: [ RUN ] AutocorrTest.EacP2 -59: [ OK ] AutocorrTest.EacP2 (135 ms) +59: [ OK ] AutocorrTest.EacP2 (130 ms) 59: [ RUN ] AutocorrTest.EacP3 59: [ OK ] AutocorrTest.EacP3 (2 ms) 59: [ RUN ] AutocorrTest.EacP4 -59: [ OK ] AutocorrTest.EacP4 (68 ms) -59: [----------] 10 tests from AutocorrTest (508 ms total) +59: [ OK ] AutocorrTest.EacP4 (66 ms) +59: [----------] 10 tests from AutocorrTest (551 ms total) 59: 59: [----------] 10 tests from ExpfitTest 59: [ RUN ] ExpfitTest.EffnEXP1 @@ -258883,7 +258903,7 @@ 59: [ RUN ] ExpfitTest.EffnVAC 59: [ OK ] ExpfitTest.EffnVAC (3 ms) 59: [ RUN ] ExpfitTest.EffnPRES -59: [ OK ] ExpfitTest.EffnPRES (8 ms) +59: [ OK ] ExpfitTest.EffnPRES (7 ms) 59: [----------] 10 tests from ExpfitTest (28 ms total) 59: 59: [----------] 1 test from ManyAutocorrelationTest @@ -258892,9 +258912,9 @@ 59: [----------] 1 test from ManyAutocorrelationTest (0 ms total) 59: 59: [----------] Global test environment tear-down -59: [==========] 21 tests from 3 test suites ran. (540 ms total) +59: [==========] 21 tests from 3 test suites ran. (582 ms total) 59: [ PASSED ] 21 tests. -59/96 Test #59: CorrelationsTest ............................. Passed 0.84 sec +59/96 Test #59: CorrelationsTest ............................. Passed 0.77 sec test 60 Start 60: AnalysisDataUnitTests @@ -259019,7 +259039,7 @@ 60: [ OK ] FrameAverageModuleTest.BasicTest (0 ms) 60: [ RUN ] FrameAverageModuleTest.HandlesMultipleDataSets 60: [ OK ] FrameAverageModuleTest.HandlesMultipleDataSets (0 ms) -60: [----------] 2 tests from FrameAverageModuleTest (0 ms total) +60: [----------] 2 tests from FrameAverageModuleTest (1 ms total) 60: 60: [----------] 7 tests from AnalysisHistogramSettingsTest 60: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromBins @@ -259072,7 +259092,7 @@ 60: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth (0 ms) 60: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins 60: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins (0 ms) -60: [----------] 4 tests from AbstractAverageHistogramTest (2 ms total) +60: [----------] 4 tests from AbstractAverageHistogramTest (1 ms total) 60: 60: [----------] 3 tests from LifetimeModuleTest 60: [ RUN ] LifetimeModuleTest.BasicTest @@ -259084,9 +259104,9 @@ 60: [----------] 3 tests from LifetimeModuleTest (1 ms total) 60: 60: [----------] Global test environment tear-down -60: [==========] 69 tests from 14 test suites ran. (21 ms total) +60: [==========] 69 tests from 14 test suites ran. (22 ms total) 60: [ PASSED ] 69 tests. -60/96 Test #60: AnalysisDataUnitTests ........................ Passed 0.28 sec +60/96 Test #60: AnalysisDataUnitTests ........................ Passed 0.21 sec test 61 Start 61: CoordinateIOTests @@ -259502,7 +259522,7 @@ 61: using another file format for your input. 61: 61: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (2 ms) -61: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (10 ms total) +61: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (9 ms total) 61: 61: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles 61: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/0 @@ -259677,12 +259697,12 @@ 61: using another file format for your input. 61: 61: [ OK ] ModuleSupported/NoOptionalOutput.Works/3 (1 ms) -61: [----------] 4 tests from ModuleSupported/NoOptionalOutput (5 ms total) +61: [----------] 4 tests from ModuleSupported/NoOptionalOutput (4 ms total) 61: 61: [----------] Global test environment tear-down -61: [==========] 67 tests from 20 test suites ran. (51 ms total) +61: [==========] 67 tests from 20 test suites ran. (49 ms total) 61: [ PASSED ] 67 tests. -61/96 Test #61: CoordinateIOTests ............................ Passed 0.43 sec +61/96 Test #61: CoordinateIOTests ............................ Passed 0.23 sec test 62 Start 62: TrajectoryAnalysisUnitTests @@ -259704,7 +259724,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] AngleModuleTest.ComputesSimpleAngles (2 ms) +62: [ OK ] AngleModuleTest.ComputesSimpleAngles (1 ms) 62: [ RUN ] AngleModuleTest.ComputesDihedrals 62: Analyzed topology coordinates 62: @@ -259784,7 +259804,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (2 ms) +62: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (1 ms) 62: [ RUN ] AngleModuleTest.ComputesMultipleAngles 62: Analyzed topology coordinates 62: @@ -259837,7 +259857,7 @@ 62: using another file format for your input. 62: 62: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (1 ms) -62: [----------] 11 tests from AngleModuleTest (18 ms total) +62: [----------] 11 tests from AngleModuleTest (17 ms total) 62: 62: [----------] 5 tests from ClustsizeTest 62: [ RUN ] ClustsizeTest.NoMolDefaultCutoff @@ -259848,7 +259868,7 @@ 62: Total number of atoms in clusters = 24 62: cmid: 2, cmax: 4, max_size: 6 62: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -62: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (2 ms) +62: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (1 ms) 62: [ RUN ] ClustsizeTest.NoMolShortCutoff 62: Reading frames from pdb file Reading frame 0 time 0.000 Group 0 ( SOL) has 24 elements 62: There is one group in the index @@ -259857,7 +259877,7 @@ 62: Total number of atoms in clusters = 24 62: cmid: 1, cmax: 6, max_size: 6 62: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -62: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (222 ms) +62: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (1 ms) 62: [ RUN ] ClustsizeTest.MolDefaultCutoff 62: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -259866,7 +259886,7 @@ 62: Total number of atoms in clusters = 8 62: cmid: 2, cmax: 4, max_size: 2 62: 50%100%cmid: 2, cmax: 6, max_size: 2 -62: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (170 ms) +62: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (2 ms) 62: [ RUN ] ClustsizeTest.MolShortCutoff 62: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -259875,7 +259895,7 @@ 62: Total number of atoms in clusters = 8 62: cmid: 1, cmax: 6, max_size: 2 62: 50%100%cmid: 2, cmax: 6, max_size: 2 -62: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (122 ms) +62: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (1 ms) 62: [ RUN ] ClustsizeTest.MolCSize 62: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -259884,8 +259904,8 @@ 62: Total number of atoms in clusters = 8 62: cmid: 2, cmax: 4, max_size: 2 62: 50%100%cmid: 2, cmax: 6, max_size: 2 -62: 50%100%[ OK ] ClustsizeTest.MolCSize (181 ms) -62: [----------] 5 tests from ClustsizeTest (699 ms total) +62: 50%100%[ OK ] ClustsizeTest.MolCSize (2 ms) +62: [----------] 5 tests from ClustsizeTest (9 ms total) 62: 62: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest 62: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp @@ -259928,7 +259948,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 -62: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (127 ms) +62: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (5 ms) 62: [ RUN ] ConvertTrjModuleTest.WritesAtomSubset 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) @@ -259949,7 +259969,7 @@ 62: Reading frame 1 time 0.000 Last frame 1 time 0.000 62: Analyzed 2 frames, last time 0.000 62: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (1 ms) -62: [----------] 4 tests from ConvertTrjModuleTest (134 ms total) +62: [----------] 4 tests from ConvertTrjModuleTest (13 ms total) 62: 62: [----------] 6 tests from DistanceModuleTest 62: [ RUN ] DistanceModuleTest.ComputesDistances @@ -260198,8 +260218,8 @@ 62: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 62: Molecular van der Waals volume assuming homogeneity: 0.1247 +/- 0.0000 nm^3 62: Fractional free volume 0.200 +/- 0.000 -62: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (48 ms) -62: [----------] 2 tests from FreeVolumeModuleTest (97 ms total) +62: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (49 ms) +62: [----------] 2 tests from FreeVolumeModuleTest (98 ms total) 62: 62: [----------] 13 tests from MsdModuleTest 62: [ RUN ] MsdModuleTest.threeDimensionalDiffusion @@ -260215,7 +260235,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] MsdModuleTest.threeDimensionalDiffusion (85 ms) +62: [ OK ] MsdModuleTest.threeDimensionalDiffusion (1 ms) 62: [ RUN ] MsdModuleTest.twoDimensionalDiffusion 62: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 62: Analyzed 10 frames, last time 9.000 @@ -260243,7 +260263,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] MsdModuleTest.oneDimensionalDiffusion (127 ms) +62: [ OK ] MsdModuleTest.oneDimensionalDiffusion (1 ms) 62: [ RUN ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau 62: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 62: Analyzed 10 frames, last time 9.000 @@ -260297,7 +260317,7 @@ 62: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 62: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 62: Analyzed 21 frames, last time 40.000 -62: Setting the LD random seed to -1099962397 +62: Setting the LD random seed to 1743371548 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -260326,7 +260346,7 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.multipleGroupsWork (174 ms) +62: [ OK ] MsdModuleTest.multipleGroupsWork (14 ms) 62: [ RUN ] MsdModuleTest.subPicosecondTrajectoryWorks 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_subPicosecondTrajectoryWorks.mdp]: @@ -260366,7 +260386,7 @@ 62: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 62: Reading frame 2 time 0.200 Reading frame 3 time 0.300 Reading frame 4 time 0.400 Reading frame 5 time 0.500 Reading frame 6 time 0.600 Reading frame 7 time 0.700 Reading frame 8 time 0.800 Reading frame 9 time 0.900 Reading frame 10 time 1.000 Reading frame 11 time 1.100 Reading frame 12 time 1.200 Reading frame 13 time 1.300 Reading frame 14 time 1.400 Reading frame 15 time 1.500 Reading frame 16 time 1.600 Reading frame 17 time 1.700 Reading frame 18 time 1.800 Reading frame 19 time 1.900 Reading frame 20 time 2.000 Last frame 20 time 2.000 62: Analyzed 21 frames, last time 2.000 -62: Setting the LD random seed to -341872655 +62: Setting the LD random seed to -637796356 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -260395,7 +260415,7 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.subPicosecondTrajectoryWorks (228 ms) +62: [ OK ] MsdModuleTest.subPicosecondTrajectoryWorks (14 ms) 62: [ RUN ] MsdModuleTest.trestartLessThanDt 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.mdp]: @@ -260431,7 +260451,7 @@ 62: There were 5 NOTEs 62: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -62: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -201428657 +62: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to 1737325439 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -260460,7 +260480,7 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.trestartLessThanDt (119 ms) +62: [ OK ] MsdModuleTest.trestartLessThanDt (11 ms) 62: [ RUN ] MsdModuleTest.trestartGreaterThanDt 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.mdp]: @@ -260498,7 +260518,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 62: Analyzed 21 frames, last time 40.000 -62: Setting the LD random seed to -1226864257 +62: Setting the LD random seed to -136320129 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -260527,7 +260547,7 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.trestartGreaterThanDt (265 ms) +62: [ OK ] MsdModuleTest.trestartGreaterThanDt (13 ms) 62: [ RUN ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.mdp]: @@ -260563,7 +260583,7 @@ 62: There were 5 NOTEs 62: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -62: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -419695877 +62: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -273689097 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -260592,7 +260612,7 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt (90 ms) +62: [ OK ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt (11 ms) 62: [ RUN ] MsdModuleTest.molTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.mdp]: @@ -260630,7 +260650,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 62: Analyzed 21 frames, last time 40.000 -62: Setting the LD random seed to -671782915 +62: Setting the LD random seed to 2071985128 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -260659,7 +260679,7 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.molTest (217 ms) +62: [ OK ] MsdModuleTest.molTest (13 ms) 62: [ RUN ] MsdModuleTest.beginFit 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.mdp]: @@ -260699,7 +260719,7 @@ 62: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 62: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 62: Analyzed 21 frames, last time 40.000 -62: Setting the LD random seed to -105661028 +62: Setting the LD random seed to -126880006 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -260728,7 +260748,7 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.beginFit (90 ms) +62: [ OK ] MsdModuleTest.beginFit (13 ms) 62: [ RUN ] MsdModuleTest.endFit 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.mdp]: @@ -260768,7 +260788,7 @@ 62: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 62: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 62: Analyzed 21 frames, last time 40.000 -62: Setting the LD random seed to 2145496990 +62: Setting the LD random seed to -201498625 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -260797,7 +260817,7 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.endFit (183 ms) +62: [ OK ] MsdModuleTest.endFit (13 ms) 62: [ RUN ] MsdModuleTest.notEnoughPointsForFitErrorEstimate 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.mdp]: @@ -260840,7 +260860,7 @@ 62: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 62: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 62: Analyzed 21 frames, last time 40.000 -62: Setting the LD random seed to -1077160073 +62: Setting the LD random seed to -1392512277 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -260869,8 +260889,8 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (81 ms) -62: [----------] 13 tests from MsdModuleTest (1668 ms total) +62: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (14 ms) +62: [----------] 13 tests from MsdModuleTest (125 ms total) 62: 62: [----------] 9 tests from PairDistanceModuleTest 62: [ RUN ] PairDistanceModuleTest.ComputesAllDistances @@ -260990,7 +261010,7 @@ 62: using another file format for your input. 62: 62: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (1 ms) -62: [----------] 9 tests from PairDistanceModuleTest (12 ms total) +62: [----------] 9 tests from PairDistanceModuleTest (11 ms total) 62: 62: [----------] 5 tests from RdfModuleTest 62: [ RUN ] RdfModuleTest.BasicTest @@ -261010,7 +261030,7 @@ 62: Reading frames from gro file '216H2O,WATJP01,SPC216,SPC-MODEL,300K,BOX(M)=1.86206NM,WFVG,MAR. 1984', 648 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 -62: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (10 ms) +62: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (9 ms) 62: [ RUN ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork 62: Analyzed topology coordinates 62: @@ -261049,8 +261069,8 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] RdfModuleTest.CalculatesXY (81 ms) -62: [----------] 5 tests from RdfModuleTest (120 ms total) +62: [ OK ] RdfModuleTest.CalculatesXY (12 ms) +62: [----------] 5 tests from RdfModuleTest (51 ms total) 62: 62: [----------] 5 tests from SasaModuleTest 62: [ RUN ] SasaModuleTest.BasicTest @@ -261096,7 +261116,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Analyzed topology coordinates -62: [ OK ] SasaModuleTest.BasicTest (89 ms) +62: [ OK ] SasaModuleTest.BasicTest (5 ms) 62: [ RUN ] SasaModuleTest.HandlesSelectedResidues 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -261140,7 +261160,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Analyzed topology coordinates -62: [ OK ] SasaModuleTest.HandlesSelectedResidues (87 ms) +62: [ OK ] SasaModuleTest.HandlesSelectedResidues (4 ms) 62: [ RUN ] SasaModuleTest.WritesConnollySurfaceWithSolute 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -261228,7 +261248,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Analyzed topology coordinates -62: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (85 ms) +62: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (3 ms) 62: [ RUN ] SasaModuleTest.HandlesDynamicCalculationGroup 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -261272,8 +261292,8 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Analyzed topology coordinates -62: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (87 ms) -62: [----------] 5 tests from SasaModuleTest (354 ms total) +62: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (3 ms) +62: [----------] 5 tests from SasaModuleTest (20 ms total) 62: 62: [----------] 8 tests from SelectModuleTest 62: [ RUN ] SelectModuleTest.BasicTest @@ -261290,7 +261310,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] SelectModuleTest.BasicTest (91 ms) +62: [ OK ] SelectModuleTest.BasicTest (2 ms) 62: [ RUN ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput 62: Reading frames from gro file 'Test system', 15 atoms. 62: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -261390,7 +261410,7 @@ 62: using another file format for your input. 62: 62: [ OK ] SelectModuleTest.WritesResidueIndices (1 ms) -62: [----------] 8 tests from SelectModuleTest (102 ms total) +62: [----------] 8 tests from SelectModuleTest (11 ms total) 62: 62: [----------] 10 tests from SurfaceAreaTest 62: [ RUN ] SurfaceAreaTest.ComputesSinglePoint @@ -261475,7 +261495,7 @@ 62: There were 4 NOTEs 62: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -62: Setting the LD random seed to 519028511 +62: Setting the LD random seed to -45327402 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -261489,8 +261509,8 @@ 62: Analysing Protein... 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (569 ms) -62: [----------] 4 tests from TopologyInformation (572 ms total) +62: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (227 ms) +62: [----------] 4 tests from TopologyInformation (230 ms total) 62: 62: [----------] 4 tests from TrajectoryModuleTest 62: [ RUN ] TrajectoryModuleTest.BasicTest @@ -261522,7 +261542,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] TrajectoryModuleTest.PlotsXOnly (86 ms) +62: [ OK ] TrajectoryModuleTest.PlotsXOnly (1 ms) 62: [ RUN ] TrajectoryModuleTest.HandlesNoVelocities 62: Reading frames from gro file 'Test system', 15 atoms. 62: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -261552,8 +261572,8 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] TrajectoryModuleTest.HandlesNoForces (87 ms) -62: [----------] 4 tests from TrajectoryModuleTest (178 ms total) +62: [ OK ] TrajectoryModuleTest.HandlesNoForces (1 ms) +62: [----------] 4 tests from TrajectoryModuleTest (5 ms total) 62: 62: [----------] 5 tests from UnionFinderTest 62: [ RUN ] UnionFinderTest.WorksEmpty @@ -261606,7 +261626,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/0 (89 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/0 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/1 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261639,7 +261659,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/1 (88 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/1 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/2 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261672,7 +261692,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/2 (19 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/2 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/3 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261738,7 +261758,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/4 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/4 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/5 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261771,7 +261791,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/5 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/5 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/6 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261804,7 +261824,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/6 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/6 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/7 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261837,7 +261857,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/7 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/7 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/8 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261870,7 +261890,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/8 (18 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/8 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/9 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261903,7 +261923,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/9 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/9 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/10 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261969,7 +261989,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/11 (85 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/11 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/12 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262002,7 +262022,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/12 (87 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/12 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/13 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262035,7 +262055,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/13 (196 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/13 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/14 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262068,7 +262088,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/14 (16 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/14 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/15 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262101,7 +262121,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/15 (22 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/15 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/16 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262134,7 +262154,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/16 (15 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/16 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/17 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262200,7 +262220,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/18 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/18 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/19 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262233,7 +262253,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/19 (71 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/19 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/20 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262332,7 +262352,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/22 (98 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/22 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/23 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262365,7 +262385,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/23 (15 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/23 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/24 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262398,7 +262418,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/24 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/24 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/25 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262497,7 +262517,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/27 (99 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/27 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/28 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262530,7 +262550,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/28 (20 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/28 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/29 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262563,7 +262583,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/29 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/29 (21 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/30 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262596,7 +262616,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/30 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/30 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/31 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262794,7 +262814,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/36 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/36 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/37 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262893,7 +262913,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/39 (118 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/39 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/40 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262992,7 +263012,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/42 (86 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/42 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/43 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263025,7 +263045,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/43 (87 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/43 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/44 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263058,7 +263078,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/44 (173 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/44 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/45 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263091,7 +263111,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/45 (35 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/45 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/46 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263124,7 +263144,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/46 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/46 (50 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/47 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263190,7 +263210,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/48 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/48 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/49 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263223,7 +263243,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/49 (21 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/49 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/50 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263256,7 +263276,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/50 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/50 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/51 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263289,7 +263309,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/51 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/51 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/52 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263322,7 +263342,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/52 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/52 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/53 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263355,7 +263375,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/53 (112 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/53 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/54 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263388,7 +263408,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/54 (89 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/54 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/55 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263421,7 +263441,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/55 (94 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/55 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/56 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263454,7 +263474,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/56 (173 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/56 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/57 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263487,7 +263507,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/57 (53 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/57 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/58 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263553,7 +263573,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/59 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/59 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/60 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263586,7 +263606,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/60 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/60 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/61 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263619,7 +263639,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/61 (197 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/61 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/62 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263652,7 +263672,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/62 (84 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/62 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/63 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263685,7 +263705,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/63 (15 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/63 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/64 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263751,7 +263771,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/65 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/65 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/66 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263817,7 +263837,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/67 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/67 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/68 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263850,7 +263870,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/68 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/68 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/69 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263916,7 +263936,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/70 (69 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/70 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/71 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264015,7 +264035,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/73 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/73 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/74 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264114,7 +264134,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/76 (21 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/76 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/77 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264147,7 +264167,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/77 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/77 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/78 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264180,7 +264200,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/78 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/78 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/79 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264279,7 +264299,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/81 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/81 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/82 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264312,7 +264332,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/82 (66 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/82 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/83 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264345,7 +264365,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/83 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/83 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/84 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264378,7 +264398,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/84 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/84 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/85 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264411,7 +264431,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/85 (121 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/85 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/86 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264444,7 +264464,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/86 (79 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/86 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/87 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264477,7 +264497,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/87 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/87 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/88 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264510,7 +264530,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/88 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/88 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/89 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264543,7 +264563,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/89 (77 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/89 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/90 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264576,7 +264596,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/90 (97 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/90 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/91 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264609,7 +264629,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/91 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/91 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/92 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264675,7 +264695,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/93 (87 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/93 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/94 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264708,7 +264728,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/94 (177 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/94 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/95 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264741,7 +264761,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/95 (85 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/95 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/96 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264807,7 +264827,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/97 (85 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/97 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/98 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264873,7 +264893,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/99 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/99 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/100 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264906,7 +264926,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/100 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/100 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/101 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264939,7 +264959,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/101 (122 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/101 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/102 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264972,7 +264992,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/102 (90 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/102 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/103 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265005,7 +265025,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/103 (177 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/103 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/104 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265038,7 +265058,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/104 (90 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/104 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/105 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265071,7 +265091,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/105 (129 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/105 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/106 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265104,7 +265124,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/106 (110 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/106 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/107 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265137,7 +265157,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/107 (173 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/107 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/108 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265170,7 +265190,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/108 (101 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/108 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/109 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265203,7 +265223,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/109 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/109 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/110 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265236,7 +265256,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/110 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/110 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/111 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265269,7 +265289,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/111 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/111 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/112 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265335,7 +265355,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/113 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/113 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/114 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265368,7 +265388,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/114 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/114 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/115 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265434,7 +265454,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/116 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/116 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/117 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265467,7 +265487,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/117 (93 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/117 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/118 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265500,7 +265520,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/118 (88 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/118 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/119 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265533,7 +265553,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/119 (81 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/119 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/120 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265566,7 +265586,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/120 (179 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/120 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/121 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265599,7 +265619,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/121 (86 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/121 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/122 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265632,7 +265652,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/122 (173 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/122 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/123 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265665,7 +265685,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/123 (176 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/123 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/124 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265698,7 +265718,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/124 (85 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/124 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/125 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265731,7 +265751,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/125 (133 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/125 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/126 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265764,7 +265784,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/126 (91 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/126 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/127 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265797,7 +265817,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/127 (62 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/127 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/128 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265830,7 +265850,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/128 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/128 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/129 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265896,7 +265916,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/130 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/130 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/131 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266028,7 +266048,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/134 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/134 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/135 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266193,7 +266213,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/139 (179 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/139 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/140 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266259,7 +266279,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/141 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/141 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/142 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266292,7 +266312,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/142 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/142 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/143 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266391,7 +266411,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/145 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/145 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/146 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266424,7 +266444,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/146 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/146 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/147 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266490,7 +266510,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/148 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/148 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/149 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266523,7 +266543,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/149 (96 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/149 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/150 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266556,7 +266576,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/150 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/150 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/151 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266589,7 +266609,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/151 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/151 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/152 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266622,7 +266642,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/152 (96 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/152 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/153 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266655,7 +266675,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/153 (17 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/153 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/154 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266721,7 +266741,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/155 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/155 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/156 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266853,7 +266873,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/159 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/159 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/160 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266919,7 +266939,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/161 (88 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/161 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/162 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266952,7 +266972,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/162 (21 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/162 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/163 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267018,7 +267038,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/164 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/164 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/165 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267051,7 +267071,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/165 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/165 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/166 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267183,7 +267203,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/169 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/169 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/170 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267249,7 +267269,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/171 (87 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/171 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/172 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267282,7 +267302,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/172 (100 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/172 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/173 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267315,7 +267335,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/173 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/173 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/174 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267348,7 +267368,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/174 (169 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/174 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/175 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267381,7 +267401,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/175 (91 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/175 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/176 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267414,7 +267434,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/176 (50 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/176 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/177 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267447,7 +267467,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/177 (80 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/177 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/178 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267480,7 +267500,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/178 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/178 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/179 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267513,7 +267533,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/179 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/179 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/180 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267546,7 +267566,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/180 (82 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/180 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/181 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267579,7 +267599,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/181 (15 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/181 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/182 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267612,7 +267632,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/182 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/182 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/183 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267678,7 +267698,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/184 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/184 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/185 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267711,7 +267731,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/185 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/185 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/186 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267777,7 +267797,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/187 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/187 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/188 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267810,7 +267830,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/188 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/188 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/189 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267843,7 +267863,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/189 (96 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/189 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/190 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267876,7 +267896,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/190 (93 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/190 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/191 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267909,8 +267929,8 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/191 (92 ms) -62: [----------] 192 tests from MoleculeTests/DsspModuleTest (8399 ms total) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/191 (10 ms) +62: [----------] 192 tests from MoleculeTests/DsspModuleTest (2481 ms total) 62: 62: [----------] 3 tests from GyrateTests/GyrateModuleTest 62: [ RUN ] GyrateTests/GyrateModuleTest.Works/0 @@ -267918,7 +267938,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 -62: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (36 ms) +62: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (4 ms) 62: [ RUN ] GyrateTests/GyrateModuleTest.Works/1 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267931,7 +267951,7 @@ 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (4 ms) -62: [----------] 3 tests from GyrateTests/GyrateModuleTest (45 ms total) +62: [----------] 3 tests from GyrateTests/GyrateModuleTest (13 ms total) 62: 62: [----------] 96 tests from HBondTests/HbondModuleTest 62: [ RUN ] HBondTests/HbondModuleTest.Works/0 @@ -267969,7 +267989,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/1 (82 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/1 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/2 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267987,7 +268007,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/2 (89 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/2 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/3 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268005,7 +268025,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/3 (90 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/3 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/4 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268041,7 +268061,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/5 (13 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/5 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/6 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268059,7 +268079,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/6 (6 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/6 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/7 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268077,7 +268097,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/7 (6 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/7 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/8 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268131,7 +268151,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/10 (6 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/10 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/11 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268149,7 +268169,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/11 (6 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/11 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/12 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268203,7 +268223,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/14 (6 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/14 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/15 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268221,7 +268241,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/15 (6 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/15 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/16 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268257,7 +268277,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/17 (81 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/17 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/18 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268275,7 +268295,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/18 (40 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/18 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/19 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268293,7 +268313,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/19 (6 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/19 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/20 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268311,7 +268331,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/20 (46 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/20 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/21 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268347,7 +268367,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/22 (81 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/22 (6 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/23 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268365,7 +268385,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/23 (101 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/23 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/24 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268383,7 +268403,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/24 (90 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/24 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/25 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268401,7 +268421,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/25 (89 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/25 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/26 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268419,7 +268439,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/26 (89 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/26 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/27 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268437,7 +268457,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/27 (130 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/27 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/28 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268455,7 +268475,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/28 (88 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/28 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/29 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268473,7 +268493,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/29 (88 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/29 (8 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/30 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268491,7 +268511,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/30 (88 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/30 (8 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/31 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268509,7 +268529,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/31 (90 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/31 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/32 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268528,7 +268548,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/32 (85 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/32 (35 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/33 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268547,7 +268567,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/33 (33 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/33 (32 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/34 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268566,7 +268586,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/34 (125 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/34 (33 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/35 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268585,7 +268605,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/35 (33 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/35 (31 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/36 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268604,7 +268624,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/36 (127 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/36 (33 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/37 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268623,7 +268643,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/37 (185 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/37 (32 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/38 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268642,7 +268662,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/38 (79 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/38 (33 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/39 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268661,7 +268681,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/39 (119 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/39 (32 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/40 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268680,7 +268700,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/40 (92 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/40 (34 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/41 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268699,7 +268719,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/41 (93 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/41 (31 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/42 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268718,7 +268738,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/42 (87 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/42 (32 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/43 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268737,7 +268757,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/43 (83 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/43 (31 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/44 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268756,7 +268776,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/44 (109 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/44 (33 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/45 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268775,7 +268795,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/45 (34 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/45 (32 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/46 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268794,7 +268814,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/46 (82 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/46 (34 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/47 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268813,7 +268833,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/47 (90 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/47 (31 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/48 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268833,7 +268853,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/48 (166 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/48 (32 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/49 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268853,7 +268873,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/49 (97 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/49 (32 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/50 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268873,7 +268893,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/50 (115 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/50 (32 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/51 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268893,7 +268913,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/51 (189 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/51 (31 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/52 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268913,7 +268933,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/52 (217 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/52 (34 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/53 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268933,7 +268953,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/53 (34 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/53 (32 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/54 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268953,7 +268973,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/54 (76 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/54 (34 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/55 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268973,7 +268993,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/55 (86 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/55 (31 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/56 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268993,7 +269013,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/56 (181 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/56 (33 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/57 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269013,7 +269033,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/57 (107 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/57 (31 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/58 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269033,7 +269053,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/58 (133 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/58 (32 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/59 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269053,7 +269073,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/59 (33 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/59 (31 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/60 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269073,7 +269093,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/60 (135 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/60 (32 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/61 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269093,7 +269113,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/61 (131 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/61 (32 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/62 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269113,7 +269133,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/62 (140 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/62 (33 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/63 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269133,7 +269153,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/63 (135 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/63 (36 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/64 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269151,7 +269171,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/64 (77 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/64 (35 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/65 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269169,7 +269189,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/65 (36 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/65 (34 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/66 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269187,7 +269207,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/66 (35 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/66 (33 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/67 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269223,7 +269243,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/68 (34 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/68 (35 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/69 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269259,7 +269279,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/70 (186 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/70 (35 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/71 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269277,7 +269297,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/71 (34 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/71 (35 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/72 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269295,7 +269315,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/72 (126 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/72 (37 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/73 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269313,7 +269333,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/73 (34 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/73 (35 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/74 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269331,7 +269351,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/74 (33 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/74 (35 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/75 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269349,7 +269369,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/75 (33 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/75 (35 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/76 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269367,7 +269387,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/76 (33 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/76 (35 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/77 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269385,7 +269405,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/77 (33 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/77 (35 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/78 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269403,7 +269423,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/78 (33 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/78 (35 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/79 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269421,7 +269441,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/79 (113 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/79 (35 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/80 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269439,7 +269459,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/80 (32 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/80 (33 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/81 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269457,7 +269477,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/81 (32 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/81 (35 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/82 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269475,7 +269495,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/82 (32 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/82 (33 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/83 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269493,7 +269513,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/83 (32 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/83 (33 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/84 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269511,7 +269531,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/84 (166 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/84 (34 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/85 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269529,7 +269549,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/85 (257 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/85 (34 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/86 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269547,7 +269567,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/86 (273 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/86 (34 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/87 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269565,7 +269585,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/87 (206 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/87 (34 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/88 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269601,7 +269621,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/89 (118 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/89 (35 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/90 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269619,7 +269639,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/90 (125 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/90 (35 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/91 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269637,7 +269657,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/91 (176 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/91 (35 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/92 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269655,7 +269675,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/92 (67 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/92 (35 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/93 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269673,7 +269693,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/93 (103 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/93 (36 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/94 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269691,7 +269711,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/94 (92 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/94 (36 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/95 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269709,8 +269729,8 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/95 (200 ms) -62: [----------] 96 tests from HBondTests/HbondModuleTest (8108 ms total) +62: [ OK ] HBondTests/HbondModuleTest.Works/95 (35 ms) +62: [----------] 96 tests from HBondTests/HbondModuleTest (2720 ms total) 62: 62: [----------] 4 tests from MoleculeTests/ScatteringModule 62: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/0 @@ -269736,7 +269756,7 @@ 62: DOI: 10.1134/S1027451013060372 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (252 ms) +62: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (6 ms) 62: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/1 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 62: Last frame 0 time 0.000 @@ -269768,7 +269788,7 @@ 62: DOI: 10.1107/S0567739468000550 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (283 ms) +62: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (196 ms) 62: [ RUN ] MoleculeTests/ScatteringModule.MCMode/0 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 62: Last frame 0 time 0.000 @@ -269792,7 +269812,7 @@ 62: DOI: 10.1134/S1027451013060372 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (5 ms) +62: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (6 ms) 62: [ RUN ] MoleculeTests/ScatteringModule.MCMode/1 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 62: Last frame 0 time 0.000 @@ -269824,13 +269844,13 @@ 62: DOI: 10.1107/S0567739468000550 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (110 ms) -62: [----------] 4 tests from MoleculeTests/ScatteringModule (654 ms total) +62: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (46 ms) +62: [----------] 4 tests from MoleculeTests/ScatteringModule (257 ms total) 62: 62: [----------] Global test environment tear-down -62: [==========] 393 tests from 21 test suites ran. (21197 ms total) +62: [==========] 393 tests from 21 test suites ran. (6101 ms total) 62: [ PASSED ] 393 tests. -62/96 Test #62: TrajectoryAnalysisUnitTests .................. Passed 21.40 sec +62/96 Test #62: TrajectoryAnalysisUnitTests .................. Passed 6.29 sec test 63 Start 63: EnergyAnalysisUnitTests @@ -269855,8 +269875,8 @@ 63: 63: 63: Wrote 8 lambda values with 101 samples as 808 dH data blocks to /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/energyanalysis/tests/Testing/Temporary/DhdlTest_ExtractDhdl_dhdl.xvg -63: [ OK ] DhdlTest.ExtractDhdl (21 ms) -63: [----------] 1 test from DhdlTest (21 ms total) +63: [ OK ] DhdlTest.ExtractDhdl (5 ms) +63: [----------] 1 test from DhdlTest (6 ms total) 63: 63: [----------] 1 test from OriresTest 63: [ RUN ] OriresTest.ExtractOrires @@ -269928,7 +269948,7 @@ 63: Coul. recip. 302.771 2.8 17.5152 12.5403 (kJ/mol) 63: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 63: Pres. DC -268.49 3 8.52175 13.2804 (bar) -63: [ OK ] EnergyTest.ExtractEnergyByNumber (2 ms) +63: [ OK ] EnergyTest.ExtractEnergyByNumber (5 ms) 63: [ RUN ] EnergyTest.ExtractEnergyMixed 63: Opened /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 63: @@ -270014,7 +270034,7 @@ 63: LJ (SR) -14.1095 -- 0.384124 0.932214 (kJ/mol) 63: 1/Viscosity 57767.2 -- 10666.2 -25998 (m s/kg) 63: [ OK ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber (0 ms) -63: [----------] 5 tests from EnergyTest (8 ms total) +63: [----------] 5 tests from EnergyTest (11 ms total) 63: 63: [----------] 3 tests from ViscosityTest 63: [ RUN ] ViscosityTest.EinsteinViscosity @@ -270040,7 +270060,7 @@ 63: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 63: 63: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -63: [ OK ] ViscosityTest.EinsteinViscosity (54 ms) +63: [ OK ] ViscosityTest.EinsteinViscosity (33 ms) 63: [ RUN ] ViscosityTest.EinsteinViscosityIntegral 63: Opened /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -270064,7 +270084,7 @@ 63: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 63: 63: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -63: [ OK ] ViscosityTest.EinsteinViscosityIntegral (206 ms) +63: [ OK ] ViscosityTest.EinsteinViscosityIntegral (29 ms) 63: [ RUN ] ViscosityTest.EinsteinViscosityDefaultArguments 63: Opened /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -270088,13 +270108,13 @@ 63: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 63: 63: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -63: [ OK ] ViscosityTest.EinsteinViscosityDefaultArguments (220 ms) -63: [----------] 3 tests from ViscosityTest (481 ms total) +63: [ OK ] ViscosityTest.EinsteinViscosityDefaultArguments (29 ms) +63: [----------] 3 tests from ViscosityTest (92 ms total) 63: 63: [----------] Global test environment tear-down -63: [==========] 12 tests from 5 test suites ran. (519 ms total) +63: [==========] 12 tests from 5 test suites ran. (117 ms total) 63: [ PASSED ] 12 tests. -63/96 Test #63: EnergyAnalysisUnitTests ...................... Passed 0.73 sec +63/96 Test #63: EnergyAnalysisUnitTests ...................... Passed 0.31 sec test 64 Start 64: ToolUnitTests @@ -270134,7 +270154,7 @@ 64: 64: 64: There were 4 NOTEs -64: Setting the LD random seed to -562377093 +64: Setting the LD random seed to -19041931 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -270164,7 +270184,7 @@ 64: comm-mode = Linear 64: nstcomm = 100 64: bd-fric = 0 -64: ld-seed = -562377093 +64: ld-seed = -19041931 64: emtol = 10 64: emstep = 0.01 64: niter = 20 @@ -273069,12 +273089,12 @@ 64: Compressed X: 156 (total 156 atoms) 64: Or. Res. Fit: 156 (total 156 atoms) 64: QMMM : 156 (total 156 atoms) -64: [ OK ] DumpTest.WorksWithTpr (75 ms) +64: [ OK ] DumpTest.WorksWithTpr (7 ms) 64: [ RUN ] DumpTest.WorksWithTprAndMdpWriting 64: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -64: [ OK ] DumpTest.WorksWithTprAndMdpWriting (83 ms) -64: [----------] 2 tests from DumpTest (159 ms total) +64: [ OK ] DumpTest.WorksWithTprAndMdpWriting (0 ms) +64: [----------] 2 tests from DumpTest (8 ms total) 64: 64: [----------] 3 tests from HelpwritingTest 64: [ RUN ] HelpwritingTest.ConvertTprWritesHelp @@ -273113,7 +273133,7 @@ 64: 'ri': residue index 64: 64: > -64: [ OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (2 ms) +64: [ OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (3 ms) 64: [ RUN ] GmxMakeNdx.HandlesNoStructureInput 64: Going to read 1 old index file(s) 64: Deducing 22 atoms in the system from indices in the index file @@ -273147,7 +273167,7 @@ 64: Merged two groups with OR: 22 10 -> 22 64: 64: > -64: [ OK ] GmxMakeNdx.HandlesNoStructureInput (87 ms) +64: [ OK ] GmxMakeNdx.HandlesNoStructureInput (0 ms) 64: [ RUN ] GmxMakeNdx.HandlesNotProtein 64: Going to read 1 old index file(s) 64: Deducing 6 atoms in the system from indices in the index file @@ -273238,7 +273258,7 @@ 64: Splitting group 1 'Water' into residues 64: 64: > -64: [ OK ] GmxMakeNdx.Splitres (0 ms) +64: [ OK ] GmxMakeNdx.Splitres (1 ms) 64: [ RUN ] GmxMakeNdx.Splitat 64: 64: Reading structure file @@ -273261,8 +273281,8 @@ 64: Splitting group 1 'Water' into atoms 64: 64: > -64: [ OK ] GmxMakeNdx.Splitat (0 ms) -64: [----------] 7 tests from GmxMakeNdx (94 ms total) +64: [ OK ] GmxMakeNdx.Splitat (1 ms) +64: [----------] 7 tests from GmxMakeNdx (9 ms total) 64: 64: [----------] 4 tests from ReportMethodsTest 64: @@ -273295,7 +273315,7 @@ 64: 64: 64: There were 4 NOTEs -64: Setting the LD random seed to -290459937 +64: Setting the LD random seed to -713772038 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -273315,7 +273335,7 @@ 64: [ OK ] ReportMethodsTest.WritesCorrectHeadersUnformatted (0 ms) 64: [ RUN ] ReportMethodsTest.WritesCorrectInformation 64: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ReportMethodsTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -64: [ OK ] ReportMethodsTest.WritesCorrectInformation (78 ms) +64: [ OK ] ReportMethodsTest.WritesCorrectInformation (0 ms) 64: [ RUN ] ReportMethodsTest.ToolEndToEndTest 64: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ReportMethodsTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 64: section: Methods @@ -273329,7 +273349,7 @@ 64: with a cut-off of 1 nm. 64: A single cut-off of 1.1 nm was used for Van der Waals interactions. 64: [ OK ] ReportMethodsTest.ToolEndToEndTest (0 ms) -64: [----------] 4 tests from ReportMethodsTest (79 ms total) +64: [----------] 4 tests from ReportMethodsTest (1 ms total) 64: 64: [----------] 4 tests from ConvertTprTest 64: [ RUN ] ConvertTprTest.ExtendRuntimeExtensionTest @@ -273368,7 +273388,7 @@ 64: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended_again.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -64: Setting the LD random seed to -205977 +64: Setting the LD random seed to -63555693 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -273418,7 +273438,7 @@ 64: Run end step 200000 64: Run end time 200 ps 64: -64: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (478 ms) +64: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (233 ms) 64: [ RUN ] ConvertTprTest.UntilRuntimeExtensionTest 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.mdp]: @@ -273453,7 +273473,7 @@ 64: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -64: Setting the LD random seed to -1074824195 +64: Setting the LD random seed to -5341185 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -273485,7 +273505,7 @@ 64: Run end step 100000 64: Run end time 100 ps 64: -64: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (392 ms) +64: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (321 ms) 64: [ RUN ] ConvertTprTest.nstepRuntimeExtensionTest 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.mdp]: @@ -273521,7 +273541,7 @@ 64: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 64: Setting nsteps to 102 64: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -64: Setting the LD random seed to -838861085 +64: Setting the LD random seed to 1538251705 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -273552,7 +273572,7 @@ 64: Run end step 102 64: Run end time 0.102 ps 64: -64: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (395 ms) +64: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (364 ms) 64: [ RUN ] ConvertTprTest.generateVelocitiesTest 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.mdp]: @@ -273587,7 +273607,7 @@ 64: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_new_velocities.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -64: Setting the LD random seed to -505462901 +64: Setting the LD random seed to -2097153 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -273601,8 +273621,8 @@ 64: Analysing Protein... 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] ConvertTprTest.generateVelocitiesTest (458 ms) -64: [----------] 4 tests from ConvertTprTest (1724 ms total) +64: [ OK ] ConvertTprTest.generateVelocitiesTest (234 ms) +64: [----------] 4 tests from ConvertTprTest (1155 ms total) 64: 64: [----------] 1 test from ConvertTprNoVelocityTest 64: [ RUN ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest @@ -273640,7 +273660,7 @@ 64: 64: There were 4 NOTEs 64: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -64: Setting the LD random seed to 1608242655 +64: Setting the LD random seed to -168372245 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -273652,8 +273672,8 @@ 64: Analysing Protein... 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest (410 ms) -64: [----------] 1 test from ConvertTprNoVelocityTest (410 ms total) +64: [ OK ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest (239 ms) +64: [----------] 1 test from ConvertTprNoVelocityTest (239 ms total) 64: 64: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats 64: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr @@ -273717,7 +273737,7 @@ 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: Select group for output 64: Selected 2: 'SecondWaterMolecule' -64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_gro (0 ms) +64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_gro (1 ms) 64: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_pdb 64: Will write trr: Trajectory in portable xdr format 64: Group 0 ( System) has 6 elements @@ -273748,7 +273768,7 @@ 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: Select group for output 64: Selected 2: 'SecondWaterMolecule' -64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_g96 (0 ms) +64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_g96 (1 ms) 64: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_trr 64: Will write trr: Trajectory in portable xdr format 64: Group 0 ( System) has 6 elements @@ -273762,7 +273782,7 @@ 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: Select group for output 64: Selected 2: 'SecondWaterMolecule' -64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_trr (87 ms) +64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_trr (1 ms) 64: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_tng 64: Will write trr: Trajectory in portable xdr format 64: Group 0 ( System) has 6 elements @@ -273778,7 +273798,7 @@ 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: Select group for output 64: Selected 2: 'SecondWaterMolecule' -64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_tng (0 ms) +64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_tng (1 ms) 64: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_xtc 64: Will write trr: Trajectory in portable xdr format 64: Group 0 ( System) has 6 elements @@ -273826,7 +273846,7 @@ 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: Select group for output 64: Selected 2: 'SecondWaterMolecule' -64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_pdb (86 ms) +64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_pdb (1 ms) 64: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 64: Will write trr: Trajectory in portable xdr format 64: Group 0 ( System) has 6 elements @@ -273841,7 +273861,7 @@ 64: Select group for output 64: Selected 2: 'SecondWaterMolecule' 64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 (0 ms) -64: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (183 ms total) +64: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (12 ms total) 64: 64: [----------] 30 tests from Works/TrjconvDumpTest 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00 @@ -273885,7 +273905,7 @@ 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. -64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_1_00 (32 ms) +64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_1_00 (0 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_999999_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -273908,7 +273928,7 @@ 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. -64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time__1_00 (0 ms) +64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time__1_00 (1 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -274163,7 +274183,7 @@ 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. -64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time__1_00 (0 ms) +64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time__1_00 (1 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_0_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 @@ -274207,12 +274227,12 @@ 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 (0 ms) -64: [----------] 30 tests from Works/TrjconvDumpTest (52 ms total) +64: [----------] 30 tests from Works/TrjconvDumpTest (28 ms total) 64: 64: [----------] Global test environment tear-down -64: [==========] 63 tests from 8 test suites ran. (3429 ms total) +64: [==========] 63 tests from 8 test suites ran. (1907 ms total) 64: [ PASSED ] 63 tests. -64/96 Test #64: ToolUnitTests ................................ Passed 3.62 sec +64/96 Test #64: ToolUnitTests ................................ Passed 2.09 sec test 65 Start 65: ToolWithLeaksUnitTests @@ -274273,7 +274293,7 @@ 65: Reduced ilist LJ14 from 399 to 107 entries 65: Reduced block excls from 156 to 75 index-, 1828 to 635 a-entries 65: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_selectIndexTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -65: Setting the LD random seed to 2013153279 +65: Setting the LD random seed to -1198523458 65: 65: Generated 330891 of the 330891 non-bonded parameter combinations 65: @@ -274288,8 +274308,8 @@ 65: 65: This run will generate roughly 0 Mb of data 65: Selected 2: 'Protein-H' -65: [ OK ] ConvertTprTest.selectIndexTest (429 ms) -65: [----------] 1 test from ConvertTprTest (429 ms total) +65: [ OK ] ConvertTprTest.selectIndexTest (232 ms) +65: [----------] 1 test from ConvertTprTest (232 ms total) 65: 65: [----------] 1 test from ConvertTprNoVelocityTest 65: [ RUN ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity @@ -274346,7 +274366,7 @@ 65: Reduced ilist LJ14 from 399 to 107 entries 65: Reduced block excls from 156 to 75 index-, 1828 to 635 a-entries 65: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_selectIndexTestWithoutVelocity_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -65: Setting the LD random seed to -1116210235 +65: Setting the LD random seed to -1342718532 65: 65: Generated 330891 of the 330891 non-bonded parameter combinations 65: @@ -274359,13 +274379,13 @@ 65: 65: This run will generate roughly 0 Mb of data 65: Selected 2: 'Protein-H' -65: [ OK ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity (366 ms) -65: [----------] 1 test from ConvertTprNoVelocityTest (366 ms total) +65: [ OK ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity (217 ms) +65: [----------] 1 test from ConvertTprNoVelocityTest (217 ms total) 65: 65: [----------] Global test environment tear-down -65: [==========] 2 tests from 2 test suites ran. (796 ms total) +65: [==========] 2 tests from 2 test suites ran. (449 ms total) 65: [ PASSED ] 2 tests. -65/96 Test #65: ToolWithLeaksUnitTests ....................... Passed 1.05 sec +65/96 Test #65: ToolWithLeaksUnitTests ....................... Passed 0.64 sec test 66 Start 66: FileIOTests @@ -274392,10 +274412,10 @@ 66: 66: [----------] 2 tests from FileMD5Test 66: [ RUN ] FileMD5Test.CanComputeMD5 -66: [ OK ] FileMD5Test.CanComputeMD5 (27 ms) +66: [ OK ] FileMD5Test.CanComputeMD5 (1 ms) 66: [ RUN ] FileMD5Test.ReturnsErrorIfFileModeIsWrong 66: [ OK ] FileMD5Test.ReturnsErrorIfFileModeIsWrong (0 ms) -66: [----------] 2 tests from FileMD5Test (27 ms total) +66: [----------] 2 tests from FileMD5Test (1 ms total) 66: 66: [----------] 4 tests from FileTypeTest 66: [ RUN ] FileTypeTest.CorrectValueForEmptyString @@ -274412,12 +274432,12 @@ 66: [ RUN ] ColorMapTest.CanReadFromFile 66: [ OK ] ColorMapTest.CanReadFromFile (0 ms) 66: [ RUN ] ColorMapTest.CanWriteToFile -66: [ OK ] ColorMapTest.CanWriteToFile (84 ms) +66: [ OK ] ColorMapTest.CanWriteToFile (0 ms) 66: [ RUN ] ColorMapTest.RoundTrip 66: [ OK ] ColorMapTest.RoundTrip (0 ms) 66: [ RUN ] ColorMapTest.SearchWorks 66: [ OK ] ColorMapTest.SearchWorks (0 ms) -66: [----------] 4 tests from ColorMapTest (85 ms total) +66: [----------] 4 tests from ColorMapTest (0 ms total) 66: 66: [----------] 4 tests from MatioTest 66: [ RUN ] MatioTest.CanWriteToFile @@ -274429,8 +274449,8 @@ 66: Converted a 4x3 matrix with 4 levels to reals 66: [ OK ] MatioTest.CanConvertToNewRealMatrix (0 ms) 66: [ RUN ] MatioTest.CanReadSingleMatrixAfterWriting -66: 33% 66%100% 33% 66%100%[ OK ] MatioTest.CanReadSingleMatrixAfterWriting (140 ms) -66: [----------] 4 tests from MatioTest (140 ms total) +66: 33% 66%100% 33% 66%100%[ OK ] MatioTest.CanReadSingleMatrixAfterWriting (1 ms) +66: [----------] 4 tests from MatioTest (1 ms total) 66: 66: [----------] 3 tests from MrcSerializer 66: [ RUN ] MrcSerializer.DefaultHeaderValuesAreSet @@ -275286,7 +275306,7 @@ 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/178 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 (0 ms) -66: [----------] 360 tests from FileTypeMatch/FileTypeTest (2 ms total) +66: [----------] 360 tests from FileTypeMatch/FileTypeTest (1 ms total) 66: 66: [----------] 4 tests from XvgReadTimeSeries/XvgioTest 66: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 @@ -275297,12 +275317,12 @@ 66: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/2 (0 ms) 66: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 66: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 (0 ms) -66: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (1 ms total) +66: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (0 ms total) 66: 66: [----------] Global test environment tear-down -66: [==========] 421 tests from 17 test suites ran. (262 ms total) +66: [==========] 421 tests from 17 test suites ran. (9 ms total) 66: [ PASSED ] 421 tests. -66/96 Test #66: FileIOTests .................................. Passed 0.58 sec +66/96 Test #66: FileIOTests .................................. Passed 0.20 sec test 67 Start 67: SelectionUnitTests @@ -275347,7 +275367,7 @@ 67: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesPositive (0 ms) 67: [ RUN ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative 67: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative (0 ms) -67: [----------] 15 tests from IndexBlockTest (1 ms total) +67: [----------] 15 tests from IndexBlockTest (0 ms total) 67: 67: [----------] 11 tests from IndexMapTest 67: [ RUN ] IndexMapTest.InitializesAtomBlock @@ -275372,7 +275392,7 @@ 67: [ OK ] IndexMapTest.MapsResidueBlocksWithMask (0 ms) 67: [ RUN ] IndexMapTest.HandlesMultipleRequests 67: [ OK ] IndexMapTest.HandlesMultipleRequests (0 ms) -67: [----------] 11 tests from IndexMapTest (2 ms total) +67: [----------] 11 tests from IndexMapTest (1 ms total) 67: 67: [----------] 3 tests from IndexGroupsAndNamesTest 67: [ RUN ] IndexGroupsAndNamesTest.containsNames @@ -275385,7 +275405,7 @@ 67: 67: [----------] 15 tests from NeighborhoodSearchTest 67: [ RUN ] NeighborhoodSearchTest.SimpleSearch -67: [ OK ] NeighborhoodSearchTest.SimpleSearch (10 ms) +67: [ OK ] NeighborhoodSearchTest.SimpleSearch (9 ms) 67: [ RUN ] NeighborhoodSearchTest.SimpleSearchXY 67: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (9 ms) 67: [ RUN ] NeighborhoodSearchTest.GridSearchBox @@ -275414,7 +275434,7 @@ 67: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (2 ms) 67: [ RUN ] NeighborhoodSearchTest.GridSearchExclusions 67: [ OK ] NeighborhoodSearchTest.GridSearchExclusions (0 ms) -67: [----------] 15 tests from NeighborhoodSearchTest (59 ms total) +67: [----------] 15 tests from NeighborhoodSearchTest (57 ms total) 67: 67: [----------] 13 tests from PositionCalculationTest 67: [ RUN ] PositionCalculationTest.ComputesAtomPositions @@ -275443,7 +275463,7 @@ 67: [ OK ] PositionCalculationTest.HandlesIdenticalStaticCalculations (0 ms) 67: [ RUN ] PositionCalculationTest.HandlesOverlappingStaticCalculations 67: [ OK ] PositionCalculationTest.HandlesOverlappingStaticCalculations (0 ms) -67: [----------] 13 tests from PositionCalculationTest (3 ms total) +67: [----------] 13 tests from PositionCalculationTest (1 ms total) 67: 67: [----------] 33 tests from SelectionCollectionTest 67: [ RUN ] SelectionCollectionTest.HandlesNoSelections @@ -275512,7 +275532,7 @@ 67: [ OK ] SelectionCollectionTest.CanCopyEmptyCollection (0 ms) 67: [ RUN ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately 67: [ OK ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately (0 ms) -67: [----------] 33 tests from SelectionCollectionTest (11 ms total) +67: [----------] 33 tests from SelectionCollectionTest (6 ms total) 67: 67: [----------] 14 tests from SelectionCollectionInteractiveTest 67: [ RUN ] SelectionCollectionInteractiveTest.HandlesBasicInput @@ -275543,7 +275563,7 @@ 67: [ OK ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput (0 ms) 67: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively 67: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively (0 ms) -67: [----------] 14 tests from SelectionCollectionInteractiveTest (5 ms total) +67: [----------] 14 tests from SelectionCollectionInteractiveTest (3 ms total) 67: 67: [----------] 70 tests from SelectionCollectionDataTest 67: [ RUN ] SelectionCollectionDataTest.HandlesAllNone @@ -275595,11 +275615,11 @@ 67: [ RUN ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword 67: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (1 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesPermuteModifier -67: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (1 ms) +67: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesPlusModifier -67: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (1 ms) +67: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesMergeModifier -67: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (1 ms) +67: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (0 ms) 67: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndCharges 67: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (0 ms) 67: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology @@ -275679,14 +275699,14 @@ 67: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 67: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 (0 ms) 67: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation -67: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (1 ms) +67: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (0 ms) 67: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation 67: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (1 ms) 67: [ RUN ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent 67: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (0 ms) 67: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation 67: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (1 ms) -67: [----------] 70 tests from SelectionCollectionDataTest (43 ms total) +67: [----------] 70 tests from SelectionCollectionDataTest (34 ms total) 67: 67: [----------] 17 tests from SelectionOptionTest 67: [ RUN ] SelectionOptionTest.ParsesSimpleSelection @@ -275723,7 +275743,7 @@ 67: [ OK ] SelectionOptionTest.HandlesDelayedOptionalSelection (0 ms) 67: [ RUN ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster 67: [ OK ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster (0 ms) -67: [----------] 17 tests from SelectionOptionTest (4 ms total) +67: [----------] 17 tests from SelectionOptionTest (2 ms total) 67: 67: [----------] 9 tests from SelectionFileOptionTest 67: [ RUN ] SelectionFileOptionTest.HandlesSingleSelectionOptionFromFile @@ -275744,12 +275764,12 @@ 67: [ OK ] SelectionFileOptionTest.GivesErrorWithNonExistentFile (0 ms) 67: [ RUN ] SelectionFileOptionTest.GivesErrorWithMultipleFiles 67: [ OK ] SelectionFileOptionTest.GivesErrorWithMultipleFiles (0 ms) -67: [----------] 9 tests from SelectionFileOptionTest (2 ms total) +67: [----------] 9 tests from SelectionFileOptionTest (1 ms total) 67: 67: [----------] Global test environment tear-down -67: [==========] 201 tests from 11 test suites ran. (135 ms total) +67: [==========] 201 tests from 11 test suites ran. (110 ms total) 67: [ PASSED ] 201 tests. -67/96 Test #67: SelectionUnitTests ........................... Passed 0.43 sec +67/96 Test #67: SelectionUnitTests ........................... Passed 0.30 sec test 68 Start 68: MdrunOutputTests @@ -275760,8 +275780,8 @@ 68: [----------] Global test environment set-up. 68: [----------] 1 test from MdrunTest 68: [ RUN ] MdrunTest.WritesHelp -68: [ OK ] MdrunTest.WritesHelp (17 ms) -68: [----------] 1 test from MdrunTest (17 ms total) +68: [ OK ] MdrunTest.WritesHelp (15 ms) +68: [----------] 1 test from MdrunTest (15 ms total) 68: 68: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput 68: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 @@ -275794,7 +275814,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to -1049132 +68: Setting the LD random seed to -294666275 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -275817,9 +275837,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 2.019 1.010 200.0 +68: Time: 0.015 0.007 199.1 68: (ns/day) (hour/ns) -68: Performance: 0.171 140.226 +68: Performance: 23.344 1.028 68: Reading frame 0 time 0.000 68: # Atoms 6 68: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -275834,7 +275854,7 @@ 68: Forces 0 68: Box 2 0.001 68: Checking file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.xtc -68: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (1061 ms) +68: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (12 ms) 68: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -275865,7 +275885,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to -269488130 +68: Setting the LD random seed to -269496323 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -275888,9 +275908,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.449 0.725 200.0 +68: Time: 0.006 0.003 198.1 68: (ns/day) (hour/ns) -68: Performance: 0.238 100.660 +68: Performance: 56.390 0.426 68: Reading frame 0 time 0.000 68: # Atoms 6 68: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -275905,7 +275925,7 @@ 68: Forces 0 68: Box 2 0.001 68: Checking file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.xtc -68: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (900 ms) +68: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (6 ms) 68: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -275936,7 +275956,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to -142737985 +68: Setting the LD random seed to -170541611 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -275959,9 +275979,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.392 0.696 200.0 +68: Time: 0.008 0.004 198.4 68: (ns/day) (hour/ns) -68: Performance: 0.248 96.672 +68: Performance: 44.908 0.534 68: Reading frame 0 time 0.000 68: # Atoms 3 68: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -275976,8 +275996,8 @@ 68: Forces 0 68: Box 2 0.001 68: Checking file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.xtc -68: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (735 ms) -68: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (2696 ms total) +68: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (7 ms) +68: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (26 ms total) 68: 68: [----------] 2 tests from Argon12/OutputFiles 68: [ RUN ] Argon12/OutputFiles.FilesArePresent/0 @@ -276031,10 +276051,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.052 0.526 200.0 +68: Time: 0.007 0.003 198.4 68: (ns/day) (hour/ns) -68: Performance: 2.791 8.599 -68: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (639 ms) +68: Performance: 428.354 0.056 +68: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (7 ms) 68: [ RUN ] Argon12/OutputFiles.FilesArePresent/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]: @@ -276086,11 +276106,11 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.072 0.536 200.0 +68: Time: 0.007 0.004 199.0 68: (ns/day) (hour/ns) -68: Performance: 2.740 8.761 -68: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (602 ms) -68: [----------] 2 tests from Argon12/OutputFiles (1242 ms total) +68: Performance: 402.680 0.060 +68: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (7 ms) +68: [----------] 2 tests from Argon12/OutputFiles (14 ms total) 68: 68: [----------] 3 tests from MdrunCanWrite/Trajectories 68: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 @@ -276117,7 +276137,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 6 steps, 0.0 ps. -68: Setting the LD random seed to 231341724 +68: Setting the LD random seed to -404236429 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -276140,10 +276160,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.978 0.489 200.0 +68: Time: 0.014 0.007 199.1 68: (ns/day) (hour/ns) -68: Performance: 1.237 19.405 -68: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (580 ms) +68: Performance: 85.547 0.281 +68: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (11 ms) 68: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 68: Number of degrees of freedom in T-Coupling group System is 12.00 68: @@ -276168,7 +276188,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 6 steps, 0.0 ps. -68: Setting the LD random seed to -67110342 +68: Setting the LD random seed to -222953485 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -276191,10 +276211,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.773 0.386 200.0 +68: Time: 0.010 0.005 198.7 68: (ns/day) (hour/ns) -68: Performance: 1.565 15.336 -68: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (392 ms) +68: Performance: 125.276 0.192 +68: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (9 ms) 68: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 68: Number of degrees of freedom in T-Coupling group System is 12.00 68: @@ -276219,7 +276239,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 6 steps, 0.0 ps. -68: Setting the LD random seed to -288153937 +68: Setting the LD random seed to -1087209621 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -276242,11 +276262,11 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.961 0.480 200.0 +68: Time: 0.008 0.004 198.4 68: (ns/day) (hour/ns) -68: Performance: 1.259 19.064 -68: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (640 ms) -68: [----------] 3 tests from MdrunCanWrite/Trajectories (1613 ms total) +68: Performance: 149.429 0.161 +68: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (8 ms) +68: [----------] 3 tests from MdrunCanWrite/Trajectories (30 ms total) 68: 68: [----------] 3 tests from MdrunCanWrite/NptTrajectories 68: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 @@ -276273,7 +276293,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -73990657 +68: Setting the LD random seed to -1094951570 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -276296,10 +276316,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.037 0.519 200.0 +68: Time: 0.005 0.003 197.6 68: (ns/day) (hour/ns) -68: Performance: 0.500 48.019 -68: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (703 ms) +68: Performance: 95.701 0.251 +68: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (7 ms) 68: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 68: 68: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1_input.mdp]: @@ -276332,7 +276352,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to 234854877 +68: Setting the LD random seed to -71653513 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -276355,10 +276375,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.370 0.685 200.0 +68: Time: 0.006 0.003 197.5 68: (ns/day) (hour/ns) -68: Performance: 0.378 63.435 -68: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (813 ms) +68: Performance: 82.323 0.292 +68: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (7 ms) 68: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 68: Number of degrees of freedom in T-Coupling group System is 12.00 68: @@ -276383,7 +276403,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to 1587527639 +68: Setting the LD random seed to -562184313 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -276406,16 +276426,16 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.885 0.442 200.0 +68: Time: 0.005 0.003 197.0 68: (ns/day) (hour/ns) -68: Performance: 0.586 40.960 -68: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (536 ms) -68: [----------] 3 tests from MdrunCanWrite/NptTrajectories (2052 ms total) +68: Performance: 96.895 0.248 +68: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (7 ms) +68: [----------] 3 tests from MdrunCanWrite/NptTrajectories (22 ms total) 68: 68: [----------] Global test environment tear-down -68: [==========] 12 tests from 5 test suites ran. (7701 ms total) +68: [==========] 12 tests from 5 test suites ran. (166 ms total) 68: [ PASSED ] 12 tests. -68/96 Test #68: MdrunOutputTests ............................. Passed 7.98 sec +68/96 Test #68: MdrunOutputTests ............................. Passed 0.35 sec test 69 Start 69: MdrunModulesTests @@ -276453,14 +276473,14 @@ 69: Maximum force = 4.5099883e+03 on atom 3 69: Norm of force = 1.6816849e+03 69: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 2080107847 +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1073766689 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (6 ms) +69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (5 ms) 69: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation 69: Number of degrees of freedom in T-Coupling group rest is 33.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -276489,7 +276509,7 @@ 69: Maximum force = 7.3954834e+03 on atom 2 69: Norm of force = 2.7825089e+03 69: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 250535893 +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -606124110 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: @@ -276529,14 +276549,14 @@ 69: Maximum force = 6.1322041e+03 on atom 2 69: Norm of force = 1.7702155e+03 69: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to 1845418493 +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -33623041 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (4 ms) +69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (5 ms) 69: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff 69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (0 ms) 69: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix @@ -276567,14 +276587,14 @@ 69: Maximum force = 4.5099883e+03 on atom 3 69: Norm of force = 1.6816849e+03 69: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1074791185 +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -153684017 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (183 ms) +69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (4 ms) 69: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy 69: Number of degrees of freedom in T-Coupling group rest is 33.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -276603,14 +276623,14 @@ 69: Maximum force = 6.7827656e+03 on atom 2 69: Norm of force = 1.9608866e+03 69: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 800455643 +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -143668258 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (85 ms) +69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (4 ms) 69: [ RUN ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch 69: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (0 ms) 69: [ RUN ] DensityFittingTest.CheckpointWorks @@ -276640,7 +276660,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'Argon' 69: 2 steps, 0.0 ps. -69: Setting the LD random seed to -268705801 +69: Setting the LD random seed to 1663025087 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: @@ -276661,9 +276681,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.818 0.409 200.0 +69: Time: 0.009 0.005 198.0 69: (ns/day) (hour/ns) -69: Performance: 0.634 37.866 +69: Performance: 56.488 0.425 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 69: Overriding nsteps with value passed on the command line: 4 steps, 0.004 ps @@ -276683,12 +276703,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 1.225 0.612 200.0 +69: Time: 0.005 0.003 197.5 69: (ns/day) (hour/ns) -69: Performance: 0.705 34.020 +69: Performance: 170.616 0.141 69: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (1128 ms) -69: [----------] 9 tests from DensityFittingTest (1413 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (13 ms) +69: [----------] 9 tests from DensityFittingTest (39 ms total) 69: 69: [----------] 4 tests from MimicTest 69: [ RUN ] MimicTest.OneQuantumMol @@ -276729,15 +276749,15 @@ 69: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 25 % of the run time was spent in pair search, +69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 185.9 +69: Time: 0.000 0.000 185.2 69: (ns/day) (hour/ns) -69: Performance: 290.608 0.083 +69: Performance: 322.409 0.074 69: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2129640414 +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -676336257 69: 69: Generated 10 of the 10 non-bonded parameter combinations 69: @@ -276748,7 +276768,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/4water.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MimicTest.OneQuantumMol (5 ms) +69: [ OK ] MimicTest.OneQuantumMol (4 ms) 69: [ RUN ] MimicTest.AllQuantumMol 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -276787,15 +276807,15 @@ 69: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 17 % of the run time was spent in pair search, +69: NOTE: 19 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 183.6 +69: Time: 0.000 0.000 183.4 69: (ns/day) (hour/ns) -69: Performance: 513.297 0.047 +69: Performance: 349.795 0.069 69: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2128608251 +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2147478718 69: 69: Generated 10 of the 10 non-bonded parameter combinations 69: @@ -276845,15 +276865,15 @@ 69: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 24 % of the run time was spent in pair search, +69: NOTE: 25 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 183.7 +69: Time: 0.001 0.000 186.0 69: (ns/day) (hour/ns) -69: Performance: 363.843 0.066 +69: Performance: 313.484 0.077 69: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -269503489 +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -37928981 69: 69: Generated 10 of the 10 non-bonded parameter combinations 69: @@ -276903,15 +276923,15 @@ 69: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 19 % of the run time was spent in pair search, +69: NOTE: 18 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 189.4 +69: Time: 0.001 0.000 188.7 69: (ns/day) (hour/ns) -69: Performance: 232.300 0.103 +69: Performance: 256.467 0.094 69: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2045570807 +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -4489877 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -276930,8 +276950,8 @@ 69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MimicTest.BondCuts (258 ms) -69: [----------] 4 tests from MimicTest (272 ms total) +69: [ OK ] MimicTest.BondCuts (9 ms) +69: [----------] 4 tests from MimicTest (23 ms total) 69: 69: [----------] 2 tests from WithIntegrator/ImdTest 69: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/0 @@ -276970,11 +276990,11 @@ 69: IMD: Pulling from IMD remote is enabled (-imdpull). 69: IMD: Setting port for connection requests to 0. 69: IMD: Setting up incoming socket. -69: IMD: Listening for IMD connection on port 57595. +69: IMD: Listening for IMD connection on port 43981. 69: IMD: -imdwait not set, starting simulation. 69: starting mdrun 'Glycine' 69: 2 steps, 0.0 ps. -69: Setting the LD random seed to -1478509089 +69: Setting the LD random seed to 2134800379 69: 69: Generated 20503 of the 20503 non-bonded parameter combinations 69: @@ -276997,10 +277017,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 2.086 1.043 200.0 +69: Time: 0.007 0.004 197.9 69: (ns/day) (hour/ns) -69: Performance: 0.497 48.298 -69: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (1362 ms) +69: Performance: 139.416 0.172 +69: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (58 ms) 69: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1_input.mdp]: @@ -277034,7 +277054,7 @@ 69: IMD: Pulling from IMD remote is enabled (-imdpull). 69: IMD: Setting port for connection requests to 0. 69: IMD: Setting up incoming socket. -69: IMD: Listening for IMD connection on port 49989. +69: IMD: Listening for IMD connection on port 40529. 69: IMD: -imdwait not set, starting simulation. 69: 69: Steepest Descents: @@ -277050,7 +277070,7 @@ 69: Potential Energy = 1.1977064e+03 69: Maximum force = 1.7794877e+04 on atom 9 69: Norm of force = 7.8732901e+03 -69: Setting the LD random seed to -329895 +69: Setting the LD random seed to 2146431823 69: 69: Generated 20503 of the 20503 non-bonded parameter combinations 69: @@ -277059,13 +277079,13 @@ 69: Excluding 3 bonded neighbours molecule type 'Glycine' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (221 ms) -69: [----------] 2 tests from WithIntegrator/ImdTest (1583 ms total) +69: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (53 ms) +69: [----------] 2 tests from WithIntegrator/ImdTest (112 ms total) 69: 69: [----------] Global test environment tear-down -69: [==========] 15 tests from 3 test suites ran. (3331 ms total) +69: [==========] 15 tests from 3 test suites ran. (219 ms total) 69: [ PASSED ] 15 tests. -69/96 Test #69: MdrunModulesTests ............................ Passed 3.73 sec +69/96 Test #69: MdrunModulesTests ............................ Passed 0.40 sec test 70 Start 70: MdrunIOTests @@ -277096,7 +277116,7 @@ 70: 70: 70: There were 3 NOTEs -70: Setting the LD random seed to -21501089 +70: Setting the LD random seed to -440108589 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -277143,7 +277163,7 @@ 70: 70: 70: There were 3 NOTEs -70: Setting the LD random seed to 1406876667 +70: Setting the LD random seed to -19941121 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -277196,7 +277216,7 @@ 70: 70: 70: There were 3 NOTEs -70: Setting the LD random seed to -4326438 +70: Setting the LD random seed to -42090787 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -277215,7 +277235,7 @@ 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (3 ms) +70: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (2 ms) 70: [ RUN ] GromppTest.DeathTestHandlesNoMaxwarnError 70: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (0 ms) 70: [ RUN ] GromppTest.HandlesMaxwarn @@ -277241,7 +277261,7 @@ 70: There were 2 NOTEs 70: 70: There was 1 WARNING -70: Setting the LD random seed to -1085545 +70: Setting the LD random seed to 1042578654 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -277291,7 +277311,7 @@ 70: 2 3 2 0.613 nm 0.000 nm 70: 70: There were 3 NOTEs -70: Setting the LD random seed to -297312337 +70: Setting the LD random seed to -637777058 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -277336,7 +277356,7 @@ 70: 1 3 5 70: 2 3 2 0.613 nm 0.000 nm 70: 1 3 5 -70: 2 3 2 Setting the LD random seed to -73503010 +70: 2 3 2 Setting the LD random seed to -83902979 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -277356,7 +277376,7 @@ 70: [ OK ] GromppTest.InvalidTransformationCoord (3 ms) 70: [ RUN ] GromppTest.RejectCRescaleAndAnisotropic 70: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (0 ms) -70: [----------] 9 tests from GromppTest (22 ms total) +70: [----------] 9 tests from GromppTest (21 ms total) 70: 70: [----------] 6 tests from MdrunTerminationTest 70: [ RUN ] MdrunTerminationTest.CheckpointRestartAppendsByDefault @@ -277384,7 +277404,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 2 steps, 0.0 ps. -70: Setting the LD random seed to -6293405 +70: Setting the LD random seed to 2067791789 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -277407,9 +277427,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 1.006 0.503 200.0 +70: Time: 0.008 0.004 197.8 70: (ns/day) (hour/ns) -70: Performance: 0.515 46.585 +70: Performance: 61.582 0.390 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Setting nsteps to 4 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -277447,10 +277467,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.632 0.316 200.0 +70: Time: 0.004 0.002 196.6 70: (ns/day) (hour/ns) -70: Performance: 0.820 29.270 -70: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (977 ms) +70: Performance: 143.634 0.167 +70: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (13 ms) 70: [ RUN ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -277477,8 +277497,8 @@ 70: starting mdrun 'spc2' 70: 100 steps, 0.1 ps. 70: -70: Step 7: Run time exceeded 0.000 hours, will terminate the run within 200 steps -70: Setting the LD random seed to -201416841 +70: Step 6: Run time exceeded 0.000 hours, will terminate the run within 200 steps +70: Setting the LD random seed to -540041251 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -277500,10 +277520,13 @@ 70: 70: Writing final coordinates. 70: +70: NOTE: 24 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) +70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.569 0.284 200.0 +70: Time: 0.010 0.005 198.4 70: (ns/day) (hour/ns) -70: Performance: 30.676 0.782 +70: Performance: 1668.087 0.014 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Setting nsteps to 102 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -277541,10 +277564,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.703 0.352 200.0 +70: Time: 0.004 0.002 194.4 70: (ns/day) (hour/ns) -70: Performance: 0.737 32.568 -70: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (715 ms) +70: Performance: 131.730 0.182 +70: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (13 ms) 70: [ RUN ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -277570,7 +277593,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 2 steps, 0.0 ps. -70: Setting the LD random seed to -210790657 +70: Setting the LD random seed to -67484130 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -277593,9 +277616,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.727 0.363 200.0 +70: Time: 0.005 0.002 196.3 70: (ns/day) (hour/ns) -70: Performance: 0.713 33.637 +70: Performance: 109.792 0.219 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Setting nsteps to 4 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -277633,9 +277656,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.731 0.365 200.0 +70: Time: 0.006 0.003 198.5 70: (ns/day) (hour/ns) -70: Performance: 0.709 33.840 +70: Performance: 79.704 0.301 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Setting nsteps to 6 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -277673,9 +277696,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.710 0.355 200.0 +70: Time: 0.005 0.002 198.5 70: (ns/day) (hour/ns) -70: Performance: 0.730 32.887 +70: Performance: 104.244 0.230 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Setting nsteps to 8 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -277713,9 +277736,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.406 0.203 200.0 +70: Time: 0.005 0.003 198.1 70: (ns/day) (hour/ns) -70: Performance: 1.276 18.804 +70: Performance: 100.246 0.239 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 @@ -277731,14 +277754,14 @@ 70: starting mdrun 'spc2' 70: 8 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: -70: NOTE: 31 % of the run time was spent in pair search, +70: NOTE: 21 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.000 0.000 174.1 +70: Time: 0.000 0.000 168.2 70: (ns/day) (hour/ns) -70: Performance: 451.855 0.053 -70: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (1376 ms) +70: Performance: 559.241 0.043 +70: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (25 ms) 70: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -277764,7 +277787,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 2 steps, 0.0 ps. -70: Setting the LD random seed to 2109081583 +70: Setting the LD random seed to -58794008 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -277787,9 +277810,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.103 0.051 199.8 +70: Time: 0.005 0.003 195.6 70: (ns/day) (hour/ns) -70: Performance: 5.049 4.754 +70: Performance: 101.690 0.236 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Setting nsteps to 4 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -277827,10 +277850,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.105 0.052 199.9 +70: Time: 0.006 0.003 197.1 70: (ns/day) (hour/ns) -70: Performance: 8.256 2.907 -70: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (179 ms) +70: Performance: 146.882 0.163 +70: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (12 ms) 70: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -277856,7 +277879,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 2 steps, 0.0 ps. -70: Setting the LD random seed to 2104741871 +70: Setting the LD random seed to -1820623643 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -277879,9 +277902,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.709 0.355 200.0 +70: Time: 0.005 0.002 197.4 70: (ns/day) (hour/ns) -70: Performance: 0.731 32.843 +70: Performance: 109.970 0.218 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Setting nsteps to 4 70: Input file: @@ -277901,7 +277924,7 @@ 70: Run end step 4 70: Run end time 0.004 ps 70: -70: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (434 ms) +70: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (7 ms) 70: [ RUN ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -277927,7 +277950,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 2 steps, 0.0 ps. -70: Setting the LD random seed to -106961427 +70: Setting the LD random seed to -1082395011 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -277950,9 +277973,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.712 0.356 200.0 +70: Time: 0.006 0.003 197.2 70: (ns/day) (hour/ns) -70: Performance: 0.728 32.968 +70: Performance: 82.643 0.290 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Setting nsteps to 4 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -277990,11 +278013,11 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.812 0.406 200.0 +70: Time: 0.005 0.003 198.2 70: (ns/day) (hour/ns) -70: Performance: 0.638 37.600 -70: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (895 ms) -70: [----------] 6 tests from MdrunTerminationTest (4580 ms total) +70: Performance: 96.628 0.248 +70: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (12 ms) +70: [----------] 6 tests from MdrunTerminationTest (86 ms total) 70: 70: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks 70: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 @@ -278058,13 +278081,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 1.330 0.665 200.0 +70: Time: 0.009 0.005 197.9 70: (ns/day) (hour/ns) -70: Performance: 2.209 10.867 +70: Performance: 321.702 0.075 70: trr version: GMX_trn_file (single precision) 70: 70: -70: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (756 ms) +70: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (9 ms) 70: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1_input.mdp]: @@ -278126,13 +278149,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.914 0.457 200.0 +70: Time: 0.007 0.004 198.6 70: (ns/day) (hour/ns) -70: Performance: 3.212 7.471 +70: Performance: 402.548 0.060 70: 70: -70: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (536 ms) -70: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (1292 ms total) +70: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (8 ms) +70: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (17 ms total) 70: 70: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -278219,9 +278242,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.521 0.261 200.0 +70: Time: 0.007 0.004 197.5 70: (ns/day) (hour/ns) -70: Performance: 5.634 4.260 +70: Performance: 402.233 0.060 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -278239,9 +278262,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.094 0.047 199.9 +70: Time: 0.006 0.003 198.2 70: (ns/day) (hour/ns) -70: Performance: 16.491 1.455 +70: Performance: 241.897 0.099 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -278259,13 +278282,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.069 0.034 199.7 +70: Time: 0.007 0.004 198.2 70: (ns/day) (hour/ns) -70: Performance: 22.622 1.061 +70: Performance: 211.100 0.114 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (679 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (21 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -278350,9 +278373,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.062 0.031 199.7 +70: Time: 0.008 0.004 197.8 70: (ns/day) (hour/ns) -70: Performance: 47.535 0.505 +70: Performance: 357.966 0.067 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -278370,9 +278393,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.067 0.033 199.8 +70: Time: 0.009 0.004 198.6 70: (ns/day) (hour/ns) -70: Performance: 23.333 1.029 +70: Performance: 178.350 0.135 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -278390,13 +278413,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.140 0.070 199.8 +70: Time: 0.007 0.004 198.3 70: (ns/day) (hour/ns) -70: Performance: 11.086 2.165 +70: Performance: 210.161 0.114 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (164 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (22 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -278481,9 +278504,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.041 0.021 199.8 +70: Time: 0.007 0.004 198.8 70: (ns/day) (hour/ns) -70: Performance: 71.036 0.338 +70: Performance: 401.420 0.060 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -278501,9 +278524,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.042 0.021 199.7 +70: Time: 0.007 0.004 199.1 70: (ns/day) (hour/ns) -70: Performance: 36.794 0.652 +70: Performance: 215.893 0.111 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -278521,13 +278544,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.102 0.051 199.8 +70: Time: 0.006 0.003 197.9 70: (ns/day) (hour/ns) -70: Performance: 15.227 1.576 +70: Performance: 237.407 0.101 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (120 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (20 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -278612,9 +278635,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.046 0.023 199.7 +70: Time: 0.009 0.005 199.1 70: (ns/day) (hour/ns) -70: Performance: 64.198 0.374 +70: Performance: 311.755 0.077 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -278632,9 +278655,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.095 0.048 199.8 +70: Time: 0.008 0.004 199.0 70: (ns/day) (hour/ns) -70: Performance: 16.281 1.474 +70: Performance: 184.651 0.130 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -278652,13 +278675,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.057 0.028 199.8 +70: Time: 0.007 0.003 198.0 70: (ns/day) (hour/ns) -70: Performance: 27.433 0.875 +70: Performance: 222.521 0.108 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (127 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (22 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -278728,9 +278751,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.088 0.044 199.8 +70: Time: 0.009 0.005 198.2 70: (ns/day) (hour/ns) -70: Performance: 33.470 0.717 +70: Performance: 309.842 0.077 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -278747,9 +278770,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.061 0.031 199.8 +70: Time: 0.007 0.003 198.4 70: (ns/day) (hour/ns) -70: Performance: 25.296 0.949 +70: Performance: 225.599 0.106 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -278766,13 +278789,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.074 0.037 199.8 +70: Time: 0.007 0.004 198.4 70: (ns/day) (hour/ns) -70: Performance: 20.998 1.143 +70: Performance: 208.909 0.115 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (140 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (22 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -278844,9 +278867,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.117 0.058 199.9 +70: Time: 0.007 0.004 197.8 70: (ns/day) (hour/ns) -70: Performance: 25.170 0.954 +70: Performance: 405.649 0.059 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 @@ -278865,9 +278888,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.075 0.037 199.7 +70: Time: 0.006 0.003 198.3 70: (ns/day) (hour/ns) -70: Performance: 20.807 1.153 +70: Performance: 251.251 0.096 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 @@ -278886,13 +278909,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.110 0.055 199.8 +70: Time: 0.006 0.003 198.1 70: (ns/day) (hour/ns) -70: Performance: 14.165 1.694 +70: Performance: 242.094 0.099 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (185 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (20 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -278966,9 +278989,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.153 0.077 199.9 +70: Time: 0.007 0.003 197.7 70: (ns/day) (hour/ns) -70: Performance: 19.187 1.251 +70: Performance: 438.133 0.055 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -278985,9 +279008,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.090 0.045 199.8 +70: Time: 0.007 0.004 198.5 70: (ns/day) (hour/ns) -70: Performance: 17.245 1.392 +70: Performance: 215.053 0.112 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -279004,13 +279027,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.077 0.039 199.8 +70: Time: 0.007 0.004 198.3 70: (ns/day) (hour/ns) -70: Performance: 20.110 1.193 +70: Performance: 212.212 0.113 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (184 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (20 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -279086,9 +279109,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.124 0.062 199.8 +70: Time: 0.008 0.004 198.0 70: (ns/day) (hour/ns) -70: Performance: 23.652 1.015 +70: Performance: 372.151 0.064 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -279107,9 +279130,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.096 0.048 199.8 +70: Time: 0.008 0.004 197.3 70: (ns/day) (hour/ns) -70: Performance: 16.259 1.476 +70: Performance: 203.678 0.118 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -279128,13 +279151,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.084 0.042 199.9 +70: Time: 0.007 0.003 198.2 70: (ns/day) (hour/ns) -70: Performance: 18.462 1.300 +70: Performance: 224.096 0.107 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (175 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (21 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: @@ -279239,9 +279262,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.060 0.030 199.5 +70: Time: 0.007 0.004 198.2 70: (ns/day) (hour/ns) -70: Performance: 48.799 0.492 +70: Performance: 406.318 0.059 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -279259,9 +279282,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.278 0.139 199.9 +70: Time: 0.008 0.004 198.4 70: (ns/day) (hour/ns) -70: Performance: 5.589 4.294 +70: Performance: 199.663 0.120 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -279279,13 +279302,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.203 0.101 199.9 +70: Time: 0.008 0.004 198.3 70: (ns/day) (hour/ns) -70: Performance: 7.663 3.132 +70: Performance: 181.446 0.132 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (376 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (22 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: @@ -279390,9 +279413,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.073 0.036 199.7 +70: Time: 0.007 0.004 198.3 70: (ns/day) (hour/ns) -70: Performance: 40.378 0.594 +70: Performance: 404.026 0.059 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -279410,9 +279433,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.151 0.076 199.9 +70: Time: 0.006 0.003 196.9 70: (ns/day) (hour/ns) -70: Performance: 10.269 2.337 +70: Performance: 255.883 0.094 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -279430,13 +279453,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.188 0.094 199.9 +70: Time: 0.007 0.003 197.3 70: (ns/day) (hour/ns) -70: Performance: 8.289 2.896 +70: Performance: 226.241 0.106 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (240 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (20 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: @@ -279541,9 +279564,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.089 0.045 199.8 +70: Time: 0.009 0.005 199.3 70: (ns/day) (hour/ns) -70: Performance: 32.835 0.731 +70: Performance: 322.848 0.074 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -279561,9 +279584,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.218 0.109 199.9 +70: Time: 0.007 0.004 199.1 70: (ns/day) (hour/ns) -70: Performance: 7.141 3.361 +70: Performance: 218.131 0.110 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -279581,13 +279604,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.388 0.194 199.9 +70: Time: 0.007 0.003 198.7 70: (ns/day) (hour/ns) -70: Performance: 4.007 5.989 +70: Performance: 229.699 0.104 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (369 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (21 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: @@ -279692,9 +279715,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.120 0.060 199.9 +70: Time: 0.009 0.005 199.3 70: (ns/day) (hour/ns) -70: Performance: 24.502 0.979 +70: Performance: 314.156 0.076 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -279712,9 +279735,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.170 0.085 199.9 +70: Time: 0.009 0.005 199.3 70: (ns/day) (hour/ns) -70: Performance: 9.158 2.621 +70: Performance: 167.591 0.143 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -279732,13 +279755,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.084 0.042 199.8 +70: Time: 0.008 0.004 198.8 70: (ns/day) (hour/ns) -70: Performance: 18.394 1.305 +70: Performance: 205.500 0.117 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (203 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (22 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]: @@ -279826,9 +279849,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.050 0.025 199.7 +70: Time: 0.007 0.004 198.5 70: (ns/day) (hour/ns) -70: Performance: 58.304 0.412 +70: Performance: 400.819 0.060 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -279845,9 +279868,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.078 0.039 199.7 +70: Time: 0.007 0.003 198.3 70: (ns/day) (hour/ns) -70: Performance: 19.885 1.207 +70: Performance: 223.008 0.108 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -279864,13 +279887,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.232 0.116 199.9 +70: Time: 0.008 0.004 198.3 70: (ns/day) (hour/ns) -70: Performance: 6.688 3.589 +70: Performance: 202.401 0.119 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (214 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (20 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]: @@ -279960,9 +279983,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.120 0.060 199.8 +70: Time: 0.007 0.004 198.5 70: (ns/day) (hour/ns) -70: Performance: 24.536 0.978 +70: Performance: 395.772 0.061 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 @@ -279981,9 +280004,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.100 0.050 199.8 +70: Time: 0.005 0.003 197.8 70: (ns/day) (hour/ns) -70: Performance: 15.494 1.549 +70: Performance: 281.746 0.085 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 @@ -280002,13 +280025,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.088 0.044 199.7 +70: Time: 0.007 0.003 198.1 70: (ns/day) (hour/ns) -70: Performance: 17.637 1.361 +70: Performance: 236.649 0.101 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (207 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (21 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]: @@ -280100,9 +280123,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.090 0.045 199.9 +70: Time: 0.007 0.004 198.6 70: (ns/day) (hour/ns) -70: Performance: 32.779 0.732 +70: Performance: 400.715 0.060 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -280119,9 +280142,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.069 0.035 199.8 +70: Time: 0.007 0.003 198.6 70: (ns/day) (hour/ns) -70: Performance: 22.498 1.067 +70: Performance: 223.145 0.108 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -280138,13 +280161,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.069 0.035 199.8 +70: Time: 0.007 0.003 198.5 70: (ns/day) (hour/ns) -70: Performance: 22.500 1.067 +70: Performance: 229.359 0.105 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (147 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (19 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]: @@ -280238,9 +280261,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.312 0.156 199.9 +70: Time: 0.006 0.003 198.3 70: (ns/day) (hour/ns) -70: Performance: 9.416 2.549 +70: Performance: 473.455 0.051 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 @@ -280259,9 +280282,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.093 0.047 199.8 +70: Time: 0.006 0.003 198.4 70: (ns/day) (hour/ns) -70: Performance: 16.685 1.438 +70: Performance: 239.182 0.100 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 @@ -280280,13 +280303,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.061 0.031 199.7 +70: Time: 0.007 0.003 198.4 70: (ns/day) (hour/ns) -70: Performance: 25.302 0.949 +70: Performance: 230.559 0.104 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (254 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (19 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: @@ -280437,9 +280460,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.053 0.026 199.2 +70: Time: 0.011 0.005 198.5 70: (ns/day) (hour/ns) -70: Performance: 55.501 0.432 +70: Performance: 267.375 0.090 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -280459,9 +280482,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.057 0.029 199.5 +70: Time: 0.007 0.003 197.7 70: (ns/day) (hour/ns) -70: Performance: 27.117 0.885 +70: Performance: 224.080 0.107 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -280481,13 +280504,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.057 0.028 199.5 +70: Time: 0.008 0.004 197.9 70: (ns/day) (hour/ns) -70: Performance: 27.302 0.879 +70: Performance: 195.030 0.123 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (130 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (35 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: @@ -280638,9 +280661,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.073 0.037 199.7 +70: Time: 0.009 0.005 198.2 70: (ns/day) (hour/ns) -70: Performance: 40.064 0.599 +70: Performance: 323.901 0.074 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -280660,9 +280683,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.050 0.025 199.5 +70: Time: 0.007 0.004 196.8 70: (ns/day) (hour/ns) -70: Performance: 31.325 0.766 +70: Performance: 211.236 0.114 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -280682,13 +280705,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.165 0.083 199.8 +70: Time: 0.008 0.004 198.1 70: (ns/day) (hour/ns) -70: Performance: 9.396 2.554 +70: Performance: 181.749 0.132 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (194 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (34 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: @@ -280839,9 +280862,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.085 0.042 199.7 +70: Time: 0.010 0.005 198.4 70: (ns/day) (hour/ns) -70: Performance: 34.562 0.694 +70: Performance: 296.353 0.081 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -280861,9 +280884,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.076 0.038 199.6 +70: Time: 0.010 0.005 198.3 70: (ns/day) (hour/ns) -70: Performance: 20.447 1.174 +70: Performance: 162.183 0.148 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -280883,13 +280906,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.080 0.040 199.6 +70: Time: 0.007 0.004 197.7 70: (ns/day) (hour/ns) -70: Performance: 19.286 1.244 +70: Performance: 213.002 0.113 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (170 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (35 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: @@ -281040,9 +281063,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.123 0.062 199.8 +70: Time: 0.010 0.005 198.4 70: (ns/day) (hour/ns) -70: Performance: 23.831 1.007 +70: Performance: 286.659 0.084 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -281062,9 +281085,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.054 0.027 199.6 +70: Time: 0.007 0.004 196.7 70: (ns/day) (hour/ns) -70: Performance: 28.917 0.830 +70: Performance: 207.105 0.116 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -281084,13 +281107,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.066 0.033 199.7 +70: Time: 0.007 0.004 197.7 70: (ns/day) (hour/ns) -70: Performance: 23.610 1.017 +70: Performance: 215.764 0.111 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (159 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (34 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: @@ -281224,9 +281247,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.079 0.040 199.6 +70: Time: 0.010 0.005 198.5 70: (ns/day) (hour/ns) -70: Performance: 37.174 0.646 +70: Performance: 298.233 0.080 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Update groups can not be used for this system because an incompatible virtual site type is used @@ -281245,9 +281268,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.062 0.031 199.7 +70: Time: 0.007 0.003 196.5 70: (ns/day) (hour/ns) -70: Performance: 25.173 0.953 +70: Performance: 222.703 0.108 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Update groups can not be used for this system because an incompatible virtual site type is used @@ -281266,13 +281289,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.052 0.026 199.6 +70: Time: 0.009 0.005 197.9 70: (ns/day) (hour/ns) -70: Performance: 29.870 0.803 +70: Performance: 171.081 0.140 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (148 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (54 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: @@ -281408,9 +281431,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.118 0.059 199.8 +70: Time: 0.010 0.005 198.5 70: (ns/day) (hour/ns) -70: Performance: 24.955 0.962 +70: Performance: 294.624 0.081 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 @@ -281431,9 +281454,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.134 0.067 199.9 +70: Time: 0.008 0.004 197.3 70: (ns/day) (hour/ns) -70: Performance: 11.635 2.063 +70: Performance: 204.277 0.117 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 @@ -281454,13 +281477,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.068 0.034 199.7 +70: Time: 0.008 0.004 198.3 70: (ns/day) (hour/ns) -70: Performance: 22.999 1.044 +70: Performance: 182.481 0.132 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (278 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (119 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: @@ -281598,9 +281621,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.097 0.049 199.6 +70: Time: 0.011 0.005 198.6 70: (ns/day) (hour/ns) -70: Performance: 30.108 0.797 +70: Performance: 270.379 0.089 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Update groups can not be used for this system because an incompatible virtual site type is used @@ -281619,9 +281642,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.049 0.025 199.6 +70: Time: 0.008 0.004 198.3 70: (ns/day) (hour/ns) -70: Performance: 31.402 0.764 +70: Performance: 186.798 0.128 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Update groups can not be used for this system because an incompatible virtual site type is used @@ -281640,13 +281663,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.084 0.042 199.8 +70: Time: 0.008 0.004 198.1 70: (ns/day) (hour/ns) -70: Performance: 18.524 1.296 +70: Performance: 198.412 0.121 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (175 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (51 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: @@ -281786,9 +281809,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.108 0.054 199.7 +70: Time: 0.011 0.006 198.7 70: (ns/day) (hour/ns) -70: Performance: 27.182 0.883 +70: Performance: 260.788 0.092 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 @@ -281809,9 +281832,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.048 0.024 199.7 +70: Time: 0.008 0.004 197.7 70: (ns/day) (hour/ns) -70: Performance: 32.286 0.743 +70: Performance: 188.875 0.127 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 @@ -281832,14 +281855,14 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.068 0.034 199.7 +70: Time: 0.010 0.005 198.5 70: (ns/day) (hour/ns) -70: Performance: 22.956 1.045 +70: Performance: 149.892 0.160 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (231 ms) -70: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (5282 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (69 ms) +70: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (775 ms total) 70: 70: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -281958,9 +281981,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.051 0.026 199.4 +70: Time: 0.010 0.005 198.1 70: (ns/day) (hour/ns) -70: Performance: 57.345 0.419 +70: Performance: 294.427 0.082 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -281978,9 +282001,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.205 0.103 199.8 +70: Time: 0.008 0.004 195.0 70: (ns/day) (hour/ns) -70: Performance: 7.580 3.166 +70: Performance: 192.896 0.124 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -281998,13 +282021,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.130 0.065 199.8 +70: Time: 0.010 0.005 198.2 70: (ns/day) (hour/ns) -70: Performance: 11.922 2.013 +70: Performance: 148.175 0.162 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (234 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (35 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -282121,9 +282144,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.097 0.049 199.7 +70: Time: 0.011 0.005 198.2 70: (ns/day) (hour/ns) -70: Performance: 30.100 0.797 +70: Performance: 275.827 0.087 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -282141,9 +282164,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.618 0.309 199.9 +70: Time: 0.045 0.023 199.4 70: (ns/day) (hour/ns) -70: Performance: 2.516 9.541 +70: Performance: 34.160 0.703 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -282161,13 +282184,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.056 0.028 199.5 +70: Time: 0.009 0.005 197.9 70: (ns/day) (hour/ns) -70: Performance: 27.947 0.859 +70: Performance: 165.634 0.145 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (419 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (53 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -282284,9 +282307,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.063 0.031 199.8 +70: Time: 0.011 0.005 199.3 70: (ns/day) (hour/ns) -70: Performance: 46.700 0.514 +70: Performance: 268.623 0.089 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -282304,9 +282327,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.108 0.054 199.8 +70: Time: 0.013 0.006 199.4 70: (ns/day) (hour/ns) -70: Performance: 14.445 1.661 +70: Performance: 123.378 0.195 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -282324,13 +282347,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.388 0.194 199.9 +70: Time: 0.010 0.005 198.5 70: (ns/day) (hour/ns) -70: Performance: 4.008 5.988 +70: Performance: 148.669 0.161 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (320 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (39 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -282447,9 +282470,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.724 0.362 200.0 +70: Time: 0.011 0.006 199.3 70: (ns/day) (hour/ns) -70: Performance: 4.056 5.918 +70: Performance: 259.831 0.092 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -282467,9 +282490,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.167 0.083 199.9 +70: Time: 0.011 0.005 199.3 70: (ns/day) (hour/ns) -70: Performance: 9.316 2.576 +70: Performance: 144.173 0.166 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -282487,13 +282510,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 2.386 1.193 200.0 +70: Time: 0.011 0.006 198.6 70: (ns/day) (hour/ns) -70: Performance: 0.652 36.829 +70: Performance: 137.199 0.175 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (1681 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (38 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -282593,9 +282616,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.094 0.047 199.5 +70: Time: 0.010 0.005 198.3 70: (ns/day) (hour/ns) -70: Performance: 31.015 0.774 +70: Performance: 290.594 0.083 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -282612,9 +282635,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.096 0.048 199.4 +70: Time: 0.011 0.006 197.7 70: (ns/day) (hour/ns) -70: Performance: 16.200 1.481 +70: Performance: 134.706 0.178 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -282631,13 +282654,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.125 0.063 199.7 +70: Time: 0.011 0.005 198.4 70: (ns/day) (hour/ns) -70: Performance: 12.437 1.930 +70: Performance: 146.426 0.164 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (437 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (52 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -282739,9 +282762,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.124 0.062 199.8 +70: Time: 0.010 0.005 198.3 70: (ns/day) (hour/ns) -70: Performance: 23.665 1.014 +70: Performance: 289.447 0.083 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 @@ -282760,9 +282783,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.099 0.049 199.7 +70: Time: 0.010 0.005 196.4 70: (ns/day) (hour/ns) -70: Performance: 15.722 1.527 +70: Performance: 147.372 0.163 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 @@ -282781,13 +282804,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.080 0.040 199.7 +70: Time: 0.010 0.005 198.2 70: (ns/day) (hour/ns) -70: Performance: 19.343 1.241 +70: Performance: 159.486 0.150 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (354 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (134 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -282891,9 +282914,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 1.696 0.848 200.0 +70: Time: 0.011 0.006 198.4 70: (ns/day) (hour/ns) -70: Performance: 1.732 13.854 +70: Performance: 265.291 0.090 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -282910,9 +282933,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.236 0.118 199.8 +70: Time: 0.010 0.005 196.1 70: (ns/day) (hour/ns) -70: Performance: 6.576 3.650 +70: Performance: 148.223 0.162 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -282929,13 +282952,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.089 0.045 199.7 +70: Time: 0.010 0.005 198.3 70: (ns/day) (hour/ns) -70: Performance: 17.440 1.376 +70: Performance: 150.639 0.159 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (1080 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (47 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -283041,9 +283064,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.157 0.079 199.8 +70: Time: 0.010 0.005 197.7 70: (ns/day) (hour/ns) -70: Performance: 18.702 1.283 +70: Performance: 292.832 0.082 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 20, rlist from 0.749 to 0.842 @@ -283062,9 +283085,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.108 0.054 199.6 +70: Time: 0.010 0.005 196.1 70: (ns/day) (hour/ns) -70: Performance: 14.434 1.663 +70: Performance: 153.114 0.157 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 20, rlist from 0.749 to 0.843 @@ -283083,14 +283106,14 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.080 0.040 199.5 +70: Time: 0.011 0.005 198.3 70: (ns/day) (hour/ns) -70: Performance: 19.313 1.243 +70: Performance: 144.865 0.166 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (218 ms) -70: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (4747 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (53 ms) +70: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (454 ms total) 70: 70: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -283166,9 +283189,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.034 0.017 199.3 +70: Time: 0.007 0.004 197.6 70: (ns/day) (hour/ns) -70: Performance: 87.130 0.275 +70: Performance: 389.074 0.062 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -283185,9 +283208,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.073 0.037 199.7 +70: Time: 0.006 0.003 198.1 70: (ns/day) (hour/ns) -70: Performance: 21.246 1.130 +70: Performance: 248.268 0.097 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -283204,13 +283227,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.081 0.041 199.8 +70: Time: 0.006 0.003 198.1 70: (ns/day) (hour/ns) -70: Performance: 19.082 1.258 +70: Performance: 244.985 0.098 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (109 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (20 ms) 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -283286,9 +283309,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.091 0.046 199.7 +70: Time: 0.007 0.003 197.3 70: (ns/day) (hour/ns) -70: Performance: 32.189 0.746 +70: Performance: 437.294 0.055 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -283307,9 +283330,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.179 0.090 199.9 +70: Time: 0.007 0.003 197.3 70: (ns/day) (hour/ns) -70: Performance: 8.675 2.767 +70: Performance: 234.185 0.102 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -283328,13 +283351,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.154 0.077 199.8 +70: Time: 0.007 0.004 198.2 70: (ns/day) (hour/ns) -70: Performance: 10.076 2.382 +70: Performance: 216.365 0.111 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (239 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (20 ms) 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -283418,9 +283441,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.494 0.247 199.9 +70: Time: 0.007 0.004 197.4 70: (ns/day) (hour/ns) -70: Performance: 5.945 4.037 +70: Performance: 414.046 0.058 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -283437,9 +283460,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.141 0.071 199.8 +70: Time: 0.007 0.004 197.5 70: (ns/day) (hour/ns) -70: Performance: 10.982 2.185 +70: Performance: 215.964 0.111 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -283456,13 +283479,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.128 0.064 199.8 +70: Time: 0.008 0.004 197.2 70: (ns/day) (hour/ns) -70: Performance: 12.146 1.976 +70: Performance: 192.384 0.125 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (480 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (21 ms) 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -283548,9 +283571,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.197 0.099 199.8 +70: Time: 0.009 0.004 197.8 70: (ns/day) (hour/ns) -70: Performance: 14.893 1.611 +70: Performance: 340.628 0.070 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -283569,9 +283592,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.095 0.048 199.8 +70: Time: 0.007 0.003 198.1 70: (ns/day) (hour/ns) -70: Performance: 16.293 1.473 +70: Performance: 232.019 0.103 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -283590,13 +283613,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.107 0.054 199.8 +70: Time: 0.007 0.003 198.0 70: (ns/day) (hour/ns) -70: Performance: 14.459 1.660 +70: Performance: 232.499 0.103 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (252 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (21 ms) 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -283670,9 +283693,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.669 0.335 200.0 +70: Time: 0.009 0.004 198.9 70: (ns/day) (hour/ns) -70: Performance: 4.390 5.467 +70: Performance: 342.103 0.070 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -283689,9 +283712,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 4.373 2.186 200.0 +70: Time: 0.008 0.004 199.0 70: (ns/day) (hour/ns) -70: Performance: 0.356 67.481 +70: Performance: 200.436 0.120 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -283708,13 +283731,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 1.820 0.910 200.0 +70: Time: 0.008 0.004 198.2 70: (ns/day) (hour/ns) -70: Performance: 0.854 28.093 +70: Performance: 187.539 0.128 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (3554 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (22 ms) 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -283790,9 +283813,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.128 0.064 199.8 +70: Time: 0.008 0.004 198.7 70: (ns/day) (hour/ns) -70: Performance: 22.946 1.046 +70: Performance: 347.095 0.069 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -283811,9 +283834,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.653 0.326 200.0 +70: Time: 0.008 0.004 198.9 70: (ns/day) (hour/ns) -70: Performance: 2.382 10.074 +70: Performance: 192.771 0.125 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -283832,13 +283855,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.102 0.051 199.6 +70: Time: 0.009 0.004 197.6 70: (ns/day) (hour/ns) -70: Performance: 15.241 1.575 +70: Performance: 174.598 0.137 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (466 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (23 ms) 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -283912,9 +283935,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.067 0.034 199.7 +70: Time: 0.009 0.004 198.8 70: (ns/day) (hour/ns) -70: Performance: 43.619 0.550 +70: Performance: 343.209 0.070 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -283931,9 +283954,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.155 0.078 199.9 +70: Time: 0.010 0.005 199.2 70: (ns/day) (hour/ns) -70: Performance: 10.001 2.400 +70: Performance: 159.432 0.151 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -283950,13 +283973,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.076 0.038 199.8 +70: Time: 0.008 0.004 198.0 70: (ns/day) (hour/ns) -70: Performance: 20.335 1.180 +70: Performance: 195.944 0.122 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (221 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (23 ms) 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -284032,9 +284055,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.119 0.060 199.7 +70: Time: 0.009 0.004 198.7 70: (ns/day) (hour/ns) -70: Performance: 24.591 0.976 +70: Performance: 328.093 0.073 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -284053,9 +284076,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.073 0.037 199.7 +70: Time: 0.008 0.004 198.8 70: (ns/day) (hour/ns) -70: Performance: 21.204 1.132 +70: Performance: 185.999 0.129 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -284074,14 +284097,14 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.104 0.052 199.7 +70: Time: 0.009 0.004 198.2 70: (ns/day) (hour/ns) -70: Performance: 14.923 1.608 +70: Performance: 174.141 0.138 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (185 ms) -70: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (5510 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (23 ms) +70: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (177 ms total) 70: 70: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact 70: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -284168,9 +284191,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 3.267 1.633 200.0 +70: Time: 0.008 0.004 197.5 70: (ns/day) (hour/ns) -70: Performance: 0.899 26.690 +70: Performance: 365.094 0.066 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -284188,9 +284211,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.661 0.330 200.0 +70: Time: 0.006 0.003 195.8 70: (ns/day) (hour/ns) -70: Performance: 2.354 10.194 +70: Performance: 240.860 0.100 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -284208,13 +284231,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.058 0.029 199.7 +70: Time: 0.007 0.004 197.1 70: (ns/day) (hour/ns) -70: Performance: 26.678 0.900 +70: Performance: 222.157 0.108 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (2681 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (21 ms) 70: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -284299,9 +284322,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.069 0.034 199.8 +70: Time: 0.010 0.005 198.6 70: (ns/day) (hour/ns) -70: Performance: 42.804 0.561 +70: Performance: 290.197 0.083 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -284319,9 +284342,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.088 0.044 199.7 +70: Time: 0.008 0.004 199.1 70: (ns/day) (hour/ns) -70: Performance: 17.729 1.354 +70: Performance: 182.932 0.131 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -284339,14 +284362,14 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.097 0.049 199.6 +70: Time: 0.008 0.004 198.0 70: (ns/day) (hour/ns) -70: Performance: 15.974 1.502 +70: Performance: 183.881 0.131 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (151 ms) -70: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (2833 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (25 ms) +70: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (46 ms total) 70: 70: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -284422,9 +284445,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.369 0.185 199.9 +70: Time: 0.009 0.004 197.7 70: (ns/day) (hour/ns) -70: Performance: 7.954 3.017 +70: Performance: 334.760 0.072 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -284441,9 +284464,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.044 0.022 199.3 +70: Time: 0.007 0.003 196.3 70: (ns/day) (hour/ns) -70: Performance: 35.531 0.675 +70: Performance: 228.989 0.105 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -284460,13 +284483,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.053 0.027 199.6 +70: Time: 0.006 0.003 196.9 70: (ns/day) (hour/ns) -70: Performance: 29.335 0.818 +70: Performance: 235.725 0.102 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (263 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (22 ms) 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -284540,9 +284563,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.049 0.025 199.5 +70: Time: 0.007 0.003 197.2 70: (ns/day) (hour/ns) -70: Performance: 59.463 0.404 +70: Performance: 422.363 0.057 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -284559,9 +284582,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.059 0.030 199.6 +70: Time: 0.006 0.003 196.2 70: (ns/day) (hour/ns) -70: Performance: 26.249 0.914 +70: Performance: 235.402 0.102 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -284578,13 +284601,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.226 0.113 199.9 +70: Time: 0.007 0.003 197.0 70: (ns/day) (hour/ns) -70: Performance: 6.890 3.483 +70: Performance: 233.614 0.103 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (195 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (21 ms) 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -284668,9 +284691,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 1.400 0.700 200.0 +70: Time: 0.009 0.004 198.5 70: (ns/day) (hour/ns) -70: Performance: 2.098 11.440 +70: Performance: 333.709 0.072 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -284687,9 +284710,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.214 0.107 199.9 +70: Time: 0.008 0.004 197.8 70: (ns/day) (hour/ns) -70: Performance: 7.249 3.311 +70: Performance: 184.328 0.130 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -284706,13 +284729,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.266 0.133 199.9 +70: Time: 0.006 0.003 197.0 70: (ns/day) (hour/ns) -70: Performance: 5.840 4.110 +70: Performance: 235.623 0.102 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (1775 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (23 ms) 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -284796,9 +284819,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.104 0.052 199.7 +70: Time: 0.007 0.004 197.2 70: (ns/day) (hour/ns) -70: Performance: 28.250 0.850 +70: Performance: 401.891 0.060 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -284815,9 +284838,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.097 0.048 199.6 +70: Time: 0.008 0.004 197.7 70: (ns/day) (hour/ns) -70: Performance: 16.059 1.494 +70: Performance: 192.011 0.125 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -284834,13 +284857,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.056 0.028 199.4 +70: Time: 0.007 0.004 197.2 70: (ns/day) (hour/ns) -70: Performance: 27.588 0.870 +70: Performance: 213.086 0.113 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (264 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (22 ms) 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -284914,9 +284937,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 1.333 0.667 200.0 +70: Time: 0.009 0.005 198.8 70: (ns/day) (hour/ns) -70: Performance: 2.203 10.893 +70: Performance: 325.252 0.074 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -284933,9 +284956,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 1.960 0.980 200.0 +70: Time: 0.010 0.005 198.9 70: (ns/day) (hour/ns) -70: Performance: 0.793 30.252 +70: Performance: 154.419 0.155 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -284952,13 +284975,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.970 0.485 200.0 +70: Time: 0.009 0.004 198.0 70: (ns/day) (hour/ns) -70: Performance: 1.604 14.967 +70: Performance: 176.660 0.136 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (2152 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (25 ms) 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -285032,9 +285055,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.293 0.147 199.9 +70: Time: 0.010 0.005 199.2 70: (ns/day) (hour/ns) -70: Performance: 10.012 2.397 +70: Performance: 282.972 0.085 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -285051,9 +285074,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.054 0.027 199.5 +70: Time: 0.008 0.004 199.1 70: (ns/day) (hour/ns) -70: Performance: 28.972 0.828 +70: Performance: 183.405 0.131 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -285070,13 +285093,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.101 0.051 199.7 +70: Time: 0.009 0.004 198.0 70: (ns/day) (hour/ns) -70: Performance: 15.350 1.564 +70: Performance: 180.832 0.133 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (244 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (24 ms) 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 70: [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (0 ms) 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 @@ -285152,9 +285175,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 1.687 0.844 200.0 +70: Time: 0.009 0.005 198.9 70: (ns/day) (hour/ns) -70: Performance: 1.741 13.786 +70: Performance: 315.023 0.076 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -285171,9 +285194,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 1.029 0.514 200.0 +70: Time: 0.009 0.005 199.1 70: (ns/day) (hour/ns) -70: Performance: 1.512 15.877 +70: Performance: 172.675 0.139 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -285190,14 +285213,14 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.112 0.056 199.7 +70: Time: 0.008 0.004 197.9 70: (ns/day) (hour/ns) -70: Performance: 13.863 1.731 +70: Performance: 185.925 0.129 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (1449 ms) -70: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (6347 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (25 ms) +70: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (164 ms total) 70: 70: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact 70: [ RUN ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -285281,9 +285304,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.084 0.042 199.6 +70: Time: 0.011 0.005 198.7 70: (ns/day) (hour/ns) -70: Performance: 34.815 0.689 +70: Performance: 269.598 0.089 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -285300,9 +285323,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.101 0.050 199.7 +70: Time: 0.009 0.004 198.4 70: (ns/day) (hour/ns) -70: Performance: 15.420 1.556 +70: Performance: 177.719 0.135 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -285319,14 +285342,14 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.134 0.067 199.6 +70: Time: 0.009 0.004 197.5 70: (ns/day) (hour/ns) -70: Performance: 11.557 2.077 +70: Performance: 174.626 0.137 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (184 ms) -70: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (184 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (25 ms) +70: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (26 ms total) 70: 70: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact 70: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -285431,9 +285454,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.663 0.332 200.0 +70: Time: 0.009 0.005 196.7 70: (ns/day) (hour/ns) -70: Performance: 4.430 5.418 +70: Performance: 309.453 0.078 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -285451,9 +285474,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.378 0.189 199.9 +70: Time: 0.012 0.006 197.7 70: (ns/day) (hour/ns) -70: Performance: 4.109 5.841 +70: Performance: 130.397 0.184 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -285471,13 +285494,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.173 0.086 199.8 +70: Time: 0.009 0.005 196.9 70: (ns/day) (hour/ns) -70: Performance: 9.004 2.665 +70: Performance: 162.741 0.147 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (891 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (28 ms) 70: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -285580,9 +285603,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.137 0.068 199.8 +70: Time: 0.010 0.005 198.5 70: (ns/day) (hour/ns) -70: Performance: 21.480 1.117 +70: Performance: 278.508 0.086 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -285600,9 +285623,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 1.015 0.508 200.0 +70: Time: 0.012 0.006 198.8 70: (ns/day) (hour/ns) -70: Performance: 1.531 15.672 +70: Performance: 124.947 0.192 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -285620,18 +285643,18 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.131 0.066 199.7 +70: Time: 0.009 0.005 198.2 70: (ns/day) (hour/ns) -70: Performance: 11.837 2.028 +70: Performance: 165.407 0.145 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (679 ms) -70: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (1570 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (29 ms) +70: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (57 ms total) 70: 70: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact 70: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 -70: Setting the AWH bias MC random seed to 1608183735 +70: Setting the AWH bias MC random seed to -16793874 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -285662,7 +285685,7 @@ 70: 3 1 0 158.667 deg 0.000 deg 70: 70: There were 3 NOTEs -70: Setting the AWH bias MC random seed to -36602305 +70: Setting the AWH bias MC random seed to -1515223573 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -285747,9 +285770,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.601 0.301 199.9 +70: Time: 0.013 0.007 198.1 70: (ns/day) (hour/ns) -70: Performance: 4.885 4.913 +70: Performance: 217.343 0.110 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -285766,9 +285789,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 2.254 1.127 200.0 +70: Time: 0.012 0.006 197.9 70: (ns/day) (hour/ns) -70: Performance: 0.690 34.797 +70: Performance: 124.101 0.193 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -285785,15 +285808,15 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 3.615 1.808 200.0 +70: Time: 0.013 0.007 197.8 70: (ns/day) (hour/ns) -70: Performance: 0.430 55.790 +70: Performance: 118.807 0.202 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (3378 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (52 ms) 70: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 -70: Setting the AWH bias MC random seed to -149422789 +70: Setting the AWH bias MC random seed to -21152595 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -285824,7 +285847,7 @@ 70: 3 1 0 158.667 deg 0.000 deg 70: 70: There were 3 NOTEs -70: Setting the AWH bias MC random seed to -2013790465 +70: Setting the AWH bias MC random seed to 1270638547 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -285909,9 +285932,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.565 0.283 199.9 +70: Time: 0.014 0.007 197.3 70: (ns/day) (hour/ns) -70: Performance: 5.192 4.622 +70: Performance: 208.685 0.115 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -285928,9 +285951,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.132 0.066 199.7 +70: Time: 0.012 0.006 197.8 70: (ns/day) (hour/ns) -70: Performance: 11.769 2.039 +70: Performance: 129.424 0.185 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -285947,14 +285970,14 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.218 0.109 199.8 +70: Time: 0.012 0.006 197.6 70: (ns/day) (hour/ns) -70: Performance: 7.110 3.376 +70: Performance: 123.616 0.194 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (565 ms) -70: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (3944 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (52 ms) +70: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (104 ms total) 70: 70: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact 70: [ RUN ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -286052,9 +286075,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.164 0.082 199.9 +70: Time: 0.015 0.007 199.4 70: (ns/day) (hour/ns) -70: Performance: 17.868 1.343 +70: Performance: 201.874 0.119 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -286071,9 +286094,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.139 0.070 199.9 +70: Time: 0.014 0.007 199.4 70: (ns/day) (hour/ns) -70: Performance: 11.142 2.154 +70: Performance: 111.542 0.215 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -286090,14 +286113,14 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.112 0.056 199.6 +70: Time: 0.012 0.006 198.3 70: (ns/day) (hour/ns) -70: Performance: 13.878 1.729 +70: Performance: 124.618 0.193 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (280 ms) -70: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (280 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (54 ms) +70: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (54 ms total) 70: 70: [----------] 3 tests from Checking/InitialConstraintsTest 70: [ RUN ] Checking/InitialConstraintsTest.Works/0 @@ -286129,7 +286152,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc-and-methanol' 70: 1 steps, 0.0 ps. -70: Setting the LD random seed to -1308868718 +70: Setting the LD random seed to -1835786 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -286156,11 +286179,11 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.018 0.009 198.7 +70: Time: 0.005 0.003 197.2 70: (ns/day) (hour/ns) -70: Performance: 19.262 1.246 +70: Performance: 68.758 0.349 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_spc-and-methanol.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (16 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (6 ms) 70: [ RUN ] Checking/InitialConstraintsTest.Works/1 70: Number of degrees of freedom in T-Coupling group rest is 11.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -286190,7 +286213,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc-and-methanol' 70: 1 steps, 0.0 ps. -70: Setting the LD random seed to 1912157631 +70: Setting the LD random seed to 788522966 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -286217,11 +286240,11 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.013 0.006 199.0 +70: Time: 0.005 0.003 198.5 70: (ns/day) (hour/ns) -70: Performance: 26.808 0.895 +70: Performance: 68.777 0.349 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_spc-and-methanol.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (12 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (7 ms) 70: [ RUN ] Checking/InitialConstraintsTest.Works/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_input.mdp]: @@ -286257,7 +286280,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc-and-methanol' 70: 1 steps, 0.0 ps. -70: Setting the LD random seed to -297828399 +70: Setting the LD random seed to -1111556225 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -286284,17 +286307,17 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.019 0.009 198.6 +70: Time: 0.005 0.003 195.8 70: (ns/day) (hour/ns) -70: Performance: 18.435 1.302 +70: Performance: 66.898 0.359 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_spc-and-methanol.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (15 ms) -70: [----------] 3 tests from Checking/InitialConstraintsTest (44 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (7 ms) +70: [----------] 3 tests from Checking/InitialConstraintsTest (21 ms total) 70: 70: [----------] Global test environment tear-down -70: [==========] 76 tests from 13 test suites ran. (37006 ms total) +70: [==========] 76 tests from 13 test suites ran. (2198 ms total) 70: [ PASSED ] 76 tests. -70/96 Test #70: MdrunIOTests ................................. Passed 37.20 sec +70/96 Test #70: MdrunIOTests ................................. Passed 2.39 sec test 71 Start 71: MdrunTestsOneRank @@ -286305,7 +286328,7 @@ 71: [----------] Global test environment set-up. 71: [----------] 1 test from CompelTest 71: [ RUN ] CompelTest.SwapCanRun -71: Setting the LD random seed to -337853785 +71: Setting the LD random seed to 2103828245 71: 71: Generated 330891 of the 330891 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 @@ -286390,13 +286413,13 @@ 71: 71: Writing final coordinates. 71: -71: NOTE: 31 % of the run time was spent in pair search, +71: NOTE: 36 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.233 0.116 199.8 +71: Time: 0.188 0.094 199.9 71: (ns/day) (hour/ns) -71: Performance: 11.131 2.156 +71: Performance: 13.765 1.744 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps @@ -286422,12 +286445,15 @@ 71: 71: Writing final coordinates. 71: +71: NOTE: 23 % of the run time was spent in pair search, +71: you might want to increase nstlist (this has no effect on accuracy) +71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.422 0.211 199.9 +71: Time: 0.132 0.066 199.9 71: (ns/day) (hour/ns) -71: Performance: 6.135 3.912 -71: [ OK ] CompelTest.SwapCanRun (681 ms) -71: [----------] 1 test from CompelTest (681 ms total) +71: Performance: 19.567 1.227 +71: [ OK ] CompelTest.SwapCanRun (462 ms) +71: [----------] 1 test from CompelTest (462 ms total) 71: 71: [----------] 6 tests from BondedInteractionsTest 71: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -286436,7 +286462,7 @@ 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: -71: Setting the LD random seed to 1406951311 +71: Setting the LD random seed to -167776266 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -286460,9 +286486,9 @@ 71: buffer of 10%. Check your energy drift! 71: 71: -71: This run will generate roughly 0 Mb of data -71: 71: There were 3 NOTEs +71: +71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -286479,18 +286505,21 @@ 71: Reading frames from gro file 'A single butane', 4 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: +71: NOTE: 15 % of the run time was spent in pair search, +71: you might want to increase nstlist (this has no effect on accuracy) +71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.003 0.001 196.8 +71: Time: 0.000 0.000 186.1 71: (ns/day) (hour/ns) -71: Performance: 60.529 0.397 -71: [ OK ] BondedInteractionsTest.NormalBondWorks (6 ms) +71: Performance: 495.065 0.048 +71: [ OK ] BondedInteractionsTest.NormalBondWorks (3 ms) 71: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: -71: Setting the LD random seed to -285376513 +71: Setting the LD random seed to -687972357 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -286514,9 +286543,9 @@ 71: buffer of 10%. Check your energy drift! 71: 71: -71: This run will generate roughly 0 Mb of data -71: 71: There were 3 NOTEs +71: +71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -286533,13 +286562,13 @@ 71: Reading frames from gro file 'A single butane', 4 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 17 % of the run time was spent in pair search, +71: NOTE: 13 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.000 0.000 184.7 +71: Time: 0.000 0.000 156.3 71: (ns/day) (hour/ns) -71: Performance: 365.310 0.066 +71: Performance: 432.444 0.055 71: [ OK ] BondedInteractionsTest.TabulatedBondWorks (4 ms) 71: [ RUN ] BondedInteractionsTest.NormalAngleWorks 71: @@ -286547,7 +286576,7 @@ 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: -71: Setting the LD random seed to -206215739 +71: Setting the LD random seed to 532675063 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -286571,9 +286600,9 @@ 71: buffer of 10%. Check your energy drift! 71: 71: -71: There were 3 NOTEs -71: 71: This run will generate roughly 0 Mb of data +71: +71: There were 3 NOTEs 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -286590,13 +286619,13 @@ 71: Reading frames from gro file 'A single butane', 4 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 20 % of the run time was spent in pair search, +71: NOTE: 16 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.000 0.000 184.7 +71: Time: 0.000 0.000 187.4 71: (ns/day) (hour/ns) -71: Performance: 333.077 0.072 +71: Performance: 326.770 0.073 71: [ OK ] BondedInteractionsTest.NormalAngleWorks (4 ms) 71: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 71: @@ -286604,7 +286633,7 @@ 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: -71: Setting the LD random seed to -1073750025 +71: Setting the LD random seed to 871612415 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -286612,8 +286641,6 @@ 71: 71: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 71: -71: This run will generate roughly 0 Mb of data -71: 71: NOTE 2 [file BondedInteractionsTest_TabulatedAngleWorks_butane1.top, line 31]: 71: In moleculetype 'butane' 4 atoms are not bound by a potential or 71: constraint to any other atom in the same moleculetype. Although @@ -286631,6 +286658,8 @@ 71: 71: 71: There were 3 NOTEs +71: +71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -286647,21 +286676,21 @@ 71: Reading frames from gro file 'A single butane', 4 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 22 % of the run time was spent in pair search, +71: NOTE: 15 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.000 0.000 184.0 +71: Time: 0.000 0.000 183.6 71: (ns/day) (hour/ns) -71: Performance: 380.660 0.063 -71: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (7 ms) +71: Performance: 390.925 0.061 +71: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (4 ms) 71: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: -71: Setting the LD random seed to -570769961 +71: Setting the LD random seed to 2113926651 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -286704,21 +286733,21 @@ 71: Reading frames from gro file 'A single butane', 4 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 20 % of the run time was spent in pair search, +71: NOTE: 15 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.000 0.000 185.5 +71: Time: 0.000 0.000 182.8 71: (ns/day) (hour/ns) -71: Performance: 324.139 0.074 -71: [ OK ] BondedInteractionsTest.NormalDihedralWorks (6 ms) +71: Performance: 415.582 0.058 +71: [ OK ] BondedInteractionsTest.NormalDihedralWorks (4 ms) 71: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: -71: Setting the LD random seed to -3178497 +71: Setting the LD random seed to -67246161 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -286761,15 +286790,15 @@ 71: Reading frames from gro file 'A single butane', 4 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 17 % of the run time was spent in pair search, +71: NOTE: 14 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.000 0.000 184.3 +71: Time: 0.000 0.000 183.5 71: (ns/day) (hour/ns) -71: Performance: 352.175 0.068 -71: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (16 ms) -71: [----------] 6 tests from BondedInteractionsTest (45 ms total) +71: Performance: 393.900 0.061 +71: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (4 ms) +71: [----------] 6 tests from BondedInteractionsTest (25 ms total) 71: 71: [----------] 2 tests from BoxDeformationTest 71: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -286787,21 +286816,21 @@ 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: -71: Setting the LD random seed to -1015021571 +71: Setting the LD random seed to -38961153 71: 71: Generated 1 of the 1 non-bonded parameter combinations 71: 71: Excluding 1 bonded neighbours molecule type 'Argon' 71: -71: Setting gen_seed to -10649702 +71: Setting gen_seed to -4602378 71: 71: Velocities were taken from a Maxwell distribution at 0 K 71: Number of degrees of freedom in T-Coupling group rest is 33.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: -71: This run will generate roughly 0 Mb of data -71: 71: There were 3 NOTEs +71: +71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -286816,15 +286845,15 @@ 71: starting mdrun 'Argon' 71: 0 steps, 0.0 ps. 71: -71: NOTE: 35 % of the run time was spent in pair search, +71: NOTE: 26 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.000 0.000 174.1 +71: Time: 0.000 0.000 163.9 71: (ns/day) (hour/ns) -71: Performance: 734.322 0.033 +71: Performance: 1080.143 0.022 71: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (7 ms) +71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (4 ms) 71: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -286835,7 +286864,7 @@ 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (10) 71: -71: Setting the LD random seed to 2101074941 +71: Setting the LD random seed to -8716313 71: 71: Generated 330891 of the 330891 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 @@ -286873,13 +286902,17 @@ 71: 71: Writing final coordinates. 71: +71: NOTE: 2 % of the run time was spent in domain decomposition, +71: 11 % of the run time was spent in pair search, +71: you might want to increase nstlist (this has no effect on accuracy) +71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.171 0.086 199.9 +71: Time: 0.035 0.017 199.4 71: (ns/day) (hour/ns) -71: Performance: 42.430 0.566 +71: Performance: 209.070 0.115 71: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (551 ms) -71: [----------] 2 tests from BoxDeformationTest (559 ms total) +71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (237 ms) +71: [----------] 2 tests from BoxDeformationTest (241 ms total) 71: 71: [----------] 1 test from PositionRestraintCommTest 71: [ RUN ] PositionRestraintCommTest.PositionRestraintsTwoCOMs @@ -286893,7 +286926,7 @@ 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (10) 71: -71: Setting the LD random seed to 1576468475 +71: Setting the LD random seed to 2096883679 71: 71: Generated 330891 of the 330891 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 @@ -286940,8 +286973,6 @@ 71: Chain0: 2.207 2.168 7.330 71: Chain1: 2.228 2.186 2.401 71: -71: This run will generate roughly 1 Mb of data -71: 71: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs_input.mdp]: 71: Removing center of mass motion in the presence of position restraints 71: might cause artifacts. When you are using position restraints to @@ -286951,6 +286982,8 @@ 71: There were 4 NOTEs 71: 71: There was 1 WARNING +71: +71: This run will generate roughly 1 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Changing nstlist from 10 to 20, rlist from 0.965 to 1.066 @@ -286968,13 +287001,16 @@ 71: 71: Writing final coordinates. 71: +71: NOTE: 14 % of the run time was spent in pair search, +71: you might want to increase nstlist (this has no effect on accuracy) +71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.351 0.176 199.9 +71: Time: 0.192 0.096 199.9 71: (ns/day) (hour/ns) -71: Performance: 10.813 2.220 +71: Performance: 19.774 1.214 71: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (549 ms) -71: [----------] 1 test from PositionRestraintCommTest (549 ms total) +71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (372 ms) +71: [----------] 1 test from PositionRestraintCommTest (372 ms total) 71: 71: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 71: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -286983,10 +287019,10 @@ 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: -71: Setting the LD random seed to -1612857361 +71: Setting the LD random seed to -67475465 +71: Generating 1-4 interactions: fudge = 0.5 71: 71: Generated 2211 of the 2211 non-bonded parameter combinations -71: Generating 1-4 interactions: fudge = 0.5 71: 71: Generated 2211 of the 2211 1-4 parameter combinations 71: @@ -286994,23 +287030,15 @@ 71: 71: turning H bonds into constraints... 71: +71: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/ala.gro' +71: 71: NOTE 2 [file ala.top, line 256]: 71: For energy conservation with LINCS, lincs_iter should be 2 or larger. 71: 71: -71: -71: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/ala.gro' 71: Number of degrees of freedom in T-Coupling group rest is 54.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: -71: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 -71: Calculating fourier grid dimensions for X Y Z -71: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 -71: -71: Estimate for the relative computational load of the PME mesh part: 0.94 -71: -71: This run will generate roughly 0 Mb of data -71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 71: The optimal PME mesh load for parallel simulations is below 0.5 71: and for highly parallel simulations between 0.25 and 0.33, @@ -287019,6 +287047,14 @@ 71: 71: 71: There were 3 NOTEs +71: +71: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 +71: Calculating fourier grid dimensions for X Y Z +71: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 +71: +71: Estimate for the relative computational load of the PME mesh part: 0.94 +71: +71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -287036,15 +287072,15 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.142 0.071 199.8 +71: Time: 0.009 0.005 198.0 71: (ns/day) (hour/ns) -71: Performance: 6.058 3.961 +71: Performance: 90.888 0.264 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: -71: Setting the LD random seed to -591405095 +71: Setting the LD random seed to -1811973577 71: Generating 1-4 interactions: fudge = 0.5 71: 71: Generated 2211 of the 2211 non-bonded parameter combinations @@ -287064,10 +287100,6 @@ 71: Number of degrees of freedom in T-Coupling group rest is 54.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: -71: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 -71: Calculating fourier grid dimensions for X Y Z -71: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 -71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 71: The optimal PME mesh load for parallel simulations is below 0.5 71: and for highly parallel simulations between 0.25 and 0.33, @@ -287077,6 +287109,10 @@ 71: 71: There were 3 NOTEs 71: +71: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 +71: Calculating fourier grid dimensions for X Y Z +71: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 +71: 71: Estimate for the relative computational load of the PME mesh part: 0.94 71: 71: This run will generate roughly 0 Mb of data @@ -287097,9 +287133,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.116 0.058 199.8 +71: Time: 0.008 0.004 196.5 71: (ns/day) (hour/ns) -71: Performance: 7.419 3.235 +71: Performance: 110.188 0.218 71: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) @@ -287107,14 +287143,14 @@ 71: 71: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (488 ms) +71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (345 ms) 71: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: -71: Setting the LD random seed to -1359745562 +71: Setting the LD random seed to -9070849 71: Generating 1-4 interactions: fudge = 0.5 71: 71: Generated 2211 of the 2211 non-bonded parameter combinations @@ -287129,19 +287165,10 @@ 71: For energy conservation with LINCS, lincs_iter should be 2 or larger. 71: 71: -71: -71: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/ala.gro' 71: Number of degrees of freedom in T-Coupling group rest is 54.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: -71: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: -71: The optimal PME mesh load for parallel simulations is below 0.5 -71: and for highly parallel simulations between 0.25 and 0.33, -71: for higher performance, increase the cut-off and the PME grid spacing. -71: -71: -71: -71: There were 3 NOTEs +71: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/ala.gro' 71: 71: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 71: Calculating fourier grid dimensions for X Y Z @@ -287150,6 +287177,15 @@ 71: Estimate for the relative computational load of the PME mesh part: 0.94 71: 71: This run will generate roughly 0 Mb of data +71: +71: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: +71: The optimal PME mesh load for parallel simulations is below 0.5 +71: and for highly parallel simulations between 0.25 and 0.33, +71: for higher performance, increase the cut-off and the PME grid spacing. +71: +71: +71: +71: There were 3 NOTEs 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -287167,15 +287203,15 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.455 0.228 199.9 +71: Time: 0.008 0.004 196.8 71: (ns/day) (hour/ns) -71: Performance: 1.897 12.652 +71: Performance: 101.158 0.237 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: -71: Setting the LD random seed to -16847361 +71: Setting the LD random seed to 933864955 71: Generating 1-4 interactions: fudge = 0.5 71: 71: Generated 2211 of the 2211 non-bonded parameter combinations @@ -287192,8 +287228,6 @@ 71: 71: 71: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/ala.gro' -71: Number of degrees of freedom in T-Coupling group rest is 54.00 -71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: 71: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 71: Calculating fourier grid dimensions for X Y Z @@ -287202,6 +287236,8 @@ 71: Estimate for the relative computational load of the PME mesh part: 0.94 71: 71: This run will generate roughly 0 Mb of data +71: Number of degrees of freedom in T-Coupling group rest is 54.00 +71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 71: The optimal PME mesh load for parallel simulations is below 0.5 @@ -287230,17 +287266,17 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.139 0.069 199.8 +71: Time: 0.009 0.005 197.0 71: (ns/day) (hour/ns) -71: Performance: 6.229 3.853 +71: Performance: 92.820 0.259 71: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 71: 71: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (489 ms) -71: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (978 ms total) +71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (34 ms) +71: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (379 ms total) 71: 71: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 71: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -287249,8 +287285,7 @@ 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: -71: Setting the LD random seed to -243595778 -71: Generating 1-4 interactions: fudge = 0.5 +71: Setting the LD random seed to -287867905 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -287261,6 +287296,7 @@ 71: turning H bonds into constraints... 71: 71: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc2.gro' +71: Generating 1-4 interactions: fudge = 0.5 71: Pull group 1 'FirstWaterMolecule' has 3 atoms 71: Pull group 2 'SecondWaterMolecule' has 3 atoms 71: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -287289,26 +287325,19 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.226 0.113 199.8 +71: Time: 0.010 0.005 197.3 71: (ns/day) (hour/ns) -71: Performance: 3.821 6.281 +71: Performance: 85.793 0.280 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: -71: Setting the LD random seed to -17322021 +71: Setting the LD random seed to -184562755 71: Generating 1-4 interactions: fudge = 0.5 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: -71: Pull group 1 'FirstWaterMolecule' has 3 atoms -71: Pull group 2 'SecondWaterMolecule' has 3 atoms -71: Number of degrees of freedom in T-Coupling group rest is 9.00 -71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -71: Pull group natoms pbc atom distance at start reference at t=0 -71: 1 3 2 -71: 2 3 5 1.112 nm 1.000 nm 71: Generated 3 of the 3 1-4 parameter combinations 71: 71: Excluding 2 bonded neighbours molecule type 'SOL' @@ -287318,6 +287347,13 @@ 71: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc2.gro' 71: 71: This run will generate roughly 0 Mb of data +71: Pull group 1 'FirstWaterMolecule' has 3 atoms +71: Pull group 2 'SecondWaterMolecule' has 3 atoms +71: Number of degrees of freedom in T-Coupling group rest is 9.00 +71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature +71: Pull group natoms pbc atom distance at start reference at t=0 +71: 1 3 2 +71: 2 3 5 1.112 nm 1.000 nm 71: 71: There was 1 NOTE 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -287339,17 +287375,17 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.040 0.020 199.2 +71: Time: 0.010 0.005 196.4 71: (ns/day) (hour/ns) -71: Performance: 21.375 1.123 +71: Performance: 83.507 0.287 71: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 71: 71: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (191 ms) -71: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (191 ms total) +71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (20 ms) +71: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (20 ms total) 71: 71: [----------] 12 tests from FreezeWorks/FreezeGroupTest 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -287429,12 +287465,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.058 0.029 199.5 +71: Time: 0.008 0.004 197.8 71: (ns/day) (hour/ns) -71: Performance: 26.880 0.893 +71: Performance: 199.406 0.120 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (66 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (14 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -287481,7 +287517,6 @@ 71: 71: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 71: -71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: 71: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -287492,6 +287527,7 @@ 71: There were 5 NOTEs 71: 71: There was 1 WARNING +71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: 71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -287511,12 +287547,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.058 0.029 199.3 +71: Time: 0.008 0.004 197.2 71: (ns/day) (hour/ns) -71: Performance: 26.768 0.897 +71: Performance: 203.195 0.118 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (46 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (13 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -287594,12 +287630,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.112 0.056 199.7 +71: Time: 0.008 0.004 197.1 71: (ns/day) (hour/ns) -71: Performance: 13.898 1.727 +71: Performance: 202.867 0.118 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (67 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (13 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -287649,8 +287685,6 @@ 71: 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: -71: This run will generate roughly 0 Mb of data -71: 71: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. @@ -287660,6 +287694,8 @@ 71: There were 5 NOTEs 71: 71: There was 1 WARNING +71: +71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -287677,12 +287713,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.037 0.019 199.4 +71: Time: 0.008 0.004 198.0 71: (ns/day) (hour/ns) -71: Performance: 41.861 0.573 +71: Performance: 182.104 0.132 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (32 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (14 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -287731,8 +287767,6 @@ 71: 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: -71: This run will generate roughly 0 Mb of data -71: 71: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. @@ -287742,6 +287776,8 @@ 71: There were 5 NOTEs 71: 71: There was 1 WARNING +71: +71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -287759,12 +287795,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.073 0.037 199.6 +71: Time: 0.008 0.004 197.5 71: (ns/day) (hour/ns) -71: Performance: 21.118 1.136 +71: Performance: 187.582 0.128 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (50 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (14 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 71: ./src/programs/mdrun/tests/freezegroups.cpp:209: Skipped 71: Parrinello-Rahman is not implemented in md-vv. @@ -287841,13 +287877,11 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.094 0.047 199.7 +71: Time: 0.007 0.004 197.8 71: (ns/day) (hour/ns) -71: Performance: 16.444 1.459 +71: Performance: 207.672 0.116 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (64 ms) -71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 71: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -287858,6 +287892,8 @@ 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (16 ms) +71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 71: Generating 1-4 interactions: fudge = 0.5 71: Generated 2145 of the 2145 non-bonded parameter combinations 71: @@ -287890,6 +287926,8 @@ 71: 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: +71: This run will generate roughly 0 Mb of data +71: 71: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. @@ -287899,8 +287937,6 @@ 71: There were 4 NOTEs 71: 71: There was 1 WARNING -71: -71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 @@ -287919,12 +287955,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.066 0.033 199.7 +71: Time: 0.008 0.004 197.6 71: (ns/day) (hour/ns) -71: Performance: 23.479 1.022 +71: Performance: 195.627 0.123 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (48 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (16 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -287964,6 +288000,11 @@ 71: 71: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm 71: +71: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm +71: +71: Note that mdrun will redetermine rlist based on the actual pair-list setup +71: +71: This run will generate roughly 0 Mb of data 71: 71: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -287974,11 +288015,6 @@ 71: There were 4 NOTEs 71: 71: There was 1 WARNING -71: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm -71: -71: Note that mdrun will redetermine rlist based on the actual pair-list setup -71: -71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 @@ -287997,12 +288033,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.032 0.016 199.4 +71: Time: 0.009 0.005 197.9 71: (ns/day) (hour/ns) -71: Performance: 49.193 0.488 +71: Performance: 167.025 0.144 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (29 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (17 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -288044,6 +288080,8 @@ 71: 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: +71: This run will generate roughly 0 Mb of data +71: 71: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. @@ -288053,8 +288091,6 @@ 71: There were 4 NOTEs 71: 71: There was 1 WARNING -71: -71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 @@ -288073,12 +288109,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.036 0.018 199.2 +71: Time: 0.007 0.004 197.8 71: (ns/day) (hour/ns) -71: Performance: 42.783 0.561 +71: Performance: 213.882 0.112 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (47 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (31 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -288120,6 +288156,8 @@ 71: 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: +71: This run will generate roughly 0 Mb of data +71: 71: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. @@ -288129,8 +288167,6 @@ 71: There were 4 NOTEs 71: 71: There was 1 WARNING -71: -71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 @@ -288149,12 +288185,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.105 0.052 199.6 +71: Time: 0.008 0.004 197.7 71: (ns/day) (hour/ns) -71: Performance: 14.828 1.619 +71: Performance: 193.148 0.124 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (82 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (31 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -288196,6 +288232,8 @@ 71: 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: +71: This run will generate roughly 0 Mb of data +71: 71: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. @@ -288205,8 +288243,6 @@ 71: There were 4 NOTEs 71: 71: There was 1 WARNING -71: -71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 @@ -288225,13 +288261,13 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.115 0.058 199.7 +71: Time: 0.008 0.004 196.9 71: (ns/day) (hour/ns) -71: Performance: 13.498 1.778 +71: Performance: 186.360 0.129 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (89 ms) -71: [----------] 12 tests from FreezeWorks/FreezeGroupTest (624 ms total) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (31 ms) +71: [----------] 12 tests from FreezeWorks/FreezeGroupTest (215 ms total) 71: 71: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 71: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -288257,7 +288293,7 @@ 71: 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: -71: Setting gen_seed to -96551697 +71: Setting gen_seed to 1177352651 71: 71: Velocities were taken from a Maxwell distribution at 0 K 71: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 @@ -288287,11 +288323,11 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.216 0.108 199.9 +71: Time: 0.007 0.003 197.0 71: (ns/day) (hour/ns) -71: Performance: 14.412 1.665 +71: Performance: 463.840 0.052 71: -71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (114 ms) +71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (7 ms) 71: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -288315,7 +288351,7 @@ 71: 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: -71: Setting gen_seed to -1927788626 +71: Setting gen_seed to -1149411341 71: 71: Velocities were taken from a Maxwell distribution at 0 K 71: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 @@ -288344,11 +288380,11 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.061 0.031 199.6 +71: Time: 0.007 0.004 197.9 71: (ns/day) (hour/ns) -71: Performance: 50.758 0.473 +71: Performance: 432.071 0.056 71: -71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (37 ms) +71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (8 ms) 71: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -288372,7 +288408,7 @@ 71: 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: -71: Setting gen_seed to -23341098 +71: Setting gen_seed to -138543625 71: 71: Velocities were taken from a Maxwell distribution at 0 K 71: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 @@ -288402,11 +288438,11 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.098 0.049 199.8 +71: Time: 0.008 0.004 197.7 71: (ns/day) (hour/ns) -71: Performance: 31.643 0.758 +71: Performance: 370.456 0.065 71: -71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (63 ms) +71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (8 ms) 71: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -288424,20 +288460,20 @@ 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: 71: Generating 1-4 interactions: fudge = 0.5 -71: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 -71: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 -71: Net Acceleration in X direction, will not be corrected -71: Net Acceleration in Y direction, will not be corrected -71: Net Acceleration in Z direction, will not be corrected 71: Generated 3 of the 3 non-bonded parameter combinations 71: 71: Generated 3 of the 3 1-4 parameter combinations 71: 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: -71: Setting gen_seed to 805114711 +71: Setting gen_seed to 2021111223 71: 71: Velocities were taken from a Maxwell distribution at 0 K +71: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 +71: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 +71: Net Acceleration in X direction, will not be corrected +71: Net Acceleration in Y direction, will not be corrected +71: Net Acceleration in Z direction, will not be corrected 71: 71: This run will generate roughly 0 Mb of data 71: @@ -288459,19 +288495,19 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.097 0.049 199.7 +71: Time: 0.007 0.004 197.3 71: (ns/day) (hour/ns) -71: Performance: 31.973 0.751 +71: Performance: 422.309 0.057 71: -71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (65 ms) -71: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (280 ms total) +71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (8 ms) +71: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (32 ms total) 71: 71: [----------] Global test environment tear-down -71: [==========] 29 tests from 8 test suites ran. (4141 ms total) +71: [==========] 29 tests from 8 test suites ran. (1877 ms total) 71: [ PASSED ] 28 tests. 71: [ SKIPPED ] 1 test, listed below: 71: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -71/96 Test #71: MdrunTestsOneRank ............................ Passed 4.42 sec +71/96 Test #71: MdrunTestsOneRank ............................ Passed 2.14 sec test 72 Start 72: MdrunTestsTwoRanks @@ -288482,7 +288518,7 @@ 72: [----------] Global test environment set-up. 72: [----------] 1 test from CompelTest 72: [ RUN ] CompelTest.SwapCanRun -72: Setting the LD random seed to 2112734571 +72: Setting the LD random seed to -1095032897 72: 72: Generated 330891 of the 330891 non-bonded parameter combinations 72: Generating 1-4 interactions: fudge = 0.5 @@ -288570,19 +288606,19 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 1.4%. +72: Average load imbalance: 1.9%. 72: The balanceable part of the MD step is 19%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 0.3%. +72: Part of the total run time spent waiting due to load imbalance: 0.4%. 72: 72: -72: NOTE: 5 % of the run time was spent in domain decomposition, -72: 20 % of the run time was spent in pair search, +72: NOTE: 7 % of the run time was spent in domain decomposition, +72: 28 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.401 0.100 399.5 +72: Time: 0.286 0.072 399.5 72: (ns/day) (hour/ns) -72: Performance: 12.926 1.857 +72: Performance: 18.075 1.328 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps @@ -288608,15 +288644,15 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 14 % of the run time was spent in pair search, +72: NOTE: 19 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.292 0.073 399.3 +72: Time: 0.202 0.051 399.4 72: (ns/day) (hour/ns) -72: Performance: 17.736 1.353 -72: [ OK ] CompelTest.SwapCanRun (616 ms) -72: [----------] 1 test from CompelTest (621 ms total) +72: Performance: 25.649 0.936 +72: [ OK ] CompelTest.SwapCanRun (464 ms) +72: [----------] 1 test from CompelTest (465 ms total) 72: 72: [----------] 6 tests from BondedInteractionsTest 72: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -288625,7 +288661,7 @@ 72: For a correct single-point energy evaluation with nsteps = 0, use 72: continuation = yes to avoid constraining the input coordinates. 72: -72: Setting the LD random seed to 2128473951 +72: Setting the LD random seed to -85110957 72: 72: Generated 3 of the 3 non-bonded parameter combinations 72: @@ -288633,6 +288669,8 @@ 72: 72: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 72: +72: This run will generate roughly 0 Mb of data +72: 72: NOTE 2 [file BondedInteractionsTest_NormalBondWorks_butane1.top, line 31]: 72: In moleculetype 'butane' 2 atoms are not bound by a potential or 72: constraint to any other atom in the same moleculetype. Although @@ -288649,8 +288687,6 @@ 72: buffer of 10%. Check your energy drift! 72: 72: -72: This run will generate roughly 0 Mb of data -72: 72: There were 3 NOTEs 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -288668,22 +288704,22 @@ 72: Reading frames from gro file 'A single butane', 4 atoms. 72: Reading frame 0 time 0.000 Last frame 0 time 0.000 72: -72: NOTE: 24 % of the run time was spent in domain decomposition, -72: 18 % of the run time was spent in pair search, +72: NOTE: 18 % of the run time was spent in domain decomposition, +72: 14 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.002 0.000 382.5 +72: Time: 0.002 0.001 382.8 72: (ns/day) (hour/ns) -72: Performance: 190.280 0.126 -72: [ OK ] BondedInteractionsTest.NormalBondWorks (21 ms) +72: Performance: 168.357 0.143 +72: [ OK ] BondedInteractionsTest.NormalBondWorks (7 ms) 72: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: 72: For a correct single-point energy evaluation with nsteps = 0, use 72: continuation = yes to avoid constraining the input coordinates. 72: -72: Setting the LD random seed to 534511031 +72: Setting the LD random seed to -138412147 72: 72: Generated 3 of the 3 non-bonded parameter combinations 72: @@ -288707,9 +288743,9 @@ 72: buffer of 10%. Check your energy drift! 72: 72: -72: There were 3 NOTEs -72: 72: This run will generate roughly 0 Mb of data +72: +72: There were 3 NOTEs 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used @@ -288726,14 +288762,14 @@ 72: Reading frames from gro file 'A single butane', 4 atoms. 72: Reading frame 0 time 0.000 Last frame 0 time 0.000 72: -72: NOTE: 22 % of the run time was spent in domain decomposition, -72: 15 % of the run time was spent in pair search, +72: NOTE: 23 % of the run time was spent in domain decomposition, +72: 18 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.002 0.000 380.2 +72: Time: 0.001 0.000 380.2 72: (ns/day) (hour/ns) -72: Performance: 214.431 0.112 +72: Performance: 223.008 0.108 72: [ OK ] BondedInteractionsTest.TabulatedBondWorks (9 ms) 72: [ RUN ] BondedInteractionsTest.NormalAngleWorks 72: @@ -288741,7 +288777,7 @@ 72: For a correct single-point energy evaluation with nsteps = 0, use 72: continuation = yes to avoid constraining the input coordinates. 72: -72: Setting the LD random seed to 1610072059 +72: Setting the LD random seed to 1601155067 72: 72: Generated 3 of the 3 non-bonded parameter combinations 72: @@ -288784,22 +288820,22 @@ 72: Reading frames from gro file 'A single butane', 4 atoms. 72: Reading frame 0 time 0.000 Last frame 0 time 0.000 72: -72: NOTE: 29 % of the run time was spent in domain decomposition, -72: 16 % of the run time was spent in pair search, +72: NOTE: 25 % of the run time was spent in domain decomposition, +72: 19 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.002 0.000 382.1 +72: Time: 0.001 0.000 379.7 72: (ns/day) (hour/ns) -72: Performance: 204.220 0.118 -72: [ OK ] BondedInteractionsTest.NormalAngleWorks (14 ms) +72: Performance: 250.614 0.096 +72: [ OK ] BondedInteractionsTest.NormalAngleWorks (6 ms) 72: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: 72: For a correct single-point energy evaluation with nsteps = 0, use 72: continuation = yes to avoid constraining the input coordinates. 72: -72: Setting the LD random seed to -21514435 +72: Setting the LD random seed to -1080600706 72: 72: Generated 3 of the 3 non-bonded parameter combinations 72: @@ -288823,9 +288859,9 @@ 72: buffer of 10%. Check your energy drift! 72: 72: -72: This run will generate roughly 0 Mb of data -72: 72: There were 3 NOTEs +72: +72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used @@ -288842,22 +288878,21 @@ 72: Reading frames from gro file 'A single butane', 4 atoms. 72: Reading frame 0 time 0.000 Last frame 0 time 0.000 72: +72: NOTE: 22 % of the run time was spent in domain decomposition, +72: 16 % of the run time was spent in pair search, +72: you might want to increase nstlist (this has no effect on accuracy) +72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.005 0.001 393.3 +72: Time: 0.002 0.000 368.8 72: (ns/day) (hour/ns) -72: Performance: 64.562 0.372 -72: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (7 ms) +72: Performance: 193.428 0.124 +72: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (6 ms) 72: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: 72: For a correct single-point energy evaluation with nsteps = 0, use 72: continuation = yes to avoid constraining the input coordinates. 72: -72: Setting the LD random seed to 1916787199 -72: -72: Generated 3 of the 3 non-bonded parameter combinations -72: -72: Excluding 3 bonded neighbours molecule type 'butane' 72: 72: NOTE 2 [file BondedInteractionsTest_NormalDihedralWorks_butane1.top, line 31]: 72: In moleculetype 'butane' 4 atoms are not bound by a potential or @@ -288867,8 +288902,6 @@ 72: molecules in the same moleculetype definition by mistake. Run with -v to 72: get information for each atom. 72: -72: -72: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 72: Number of degrees of freedom in T-Coupling group rest is 9.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: @@ -288878,11 +288911,18 @@ 72: 72: 72: There were 3 NOTEs -72: -72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used +72: Setting the LD random seed to -1656793481 +72: +72: Generated 3 of the 3 non-bonded parameter combinations +72: +72: Excluding 3 bonded neighbours molecule type 'butane' +72: +72: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero +72: +72: This run will generate roughly 0 Mb of data 72: Using 2 MPI processes 72: Using 2 OpenMP threads per MPI process 72: @@ -288896,22 +288936,22 @@ 72: Reading frames from gro file 'A single butane', 4 atoms. 72: Reading frame 0 time 0.000 Last frame 0 time 0.000 72: -72: NOTE: 18 % of the run time was spent in domain decomposition, +72: NOTE: 20 % of the run time was spent in domain decomposition, 72: 15 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.002 0.000 380.1 +72: Time: 0.002 0.000 372.6 72: (ns/day) (hour/ns) -72: Performance: 175.151 0.137 -72: [ OK ] BondedInteractionsTest.NormalDihedralWorks (12 ms) +72: Performance: 187.232 0.128 +72: [ OK ] BondedInteractionsTest.NormalDihedralWorks (6 ms) 72: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: 72: For a correct single-point energy evaluation with nsteps = 0, use 72: continuation = yes to avoid constraining the input coordinates. 72: -72: Setting the LD random seed to -574768387 +72: Setting the LD random seed to -1795309578 72: 72: Generated 3 of the 3 non-bonded parameter combinations 72: @@ -288959,11 +288999,11 @@ 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.002 0.000 381.1 +72: Time: 0.002 0.000 370.8 72: (ns/day) (hour/ns) -72: Performance: 197.702 0.121 -72: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (20 ms) -72: [----------] 6 tests from BondedInteractionsTest (86 ms total) +72: Performance: 191.638 0.125 +72: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (7 ms) +72: [----------] 6 tests from BondedInteractionsTest (44 ms total) 72: 72: [----------] 2 tests from BoxDeformationTest 72: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -288981,21 +289021,21 @@ 72: For a correct single-point energy evaluation with nsteps = 0, use 72: continuation = yes to avoid constraining the input coordinates. 72: -72: Setting the LD random seed to -135270657 +72: Setting the LD random seed to -1612951306 72: 72: Generated 1 of the 1 non-bonded parameter combinations 72: 72: Excluding 1 bonded neighbours molecule type 'Argon' 72: -72: Setting gen_seed to -75668497 +72: Setting gen_seed to -395265 72: 72: Velocities were taken from a Maxwell distribution at 0 K 72: Number of degrees of freedom in T-Coupling group rest is 33.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: -72: There were 3 NOTEs -72: 72: This run will generate roughly 0 Mb of data +72: +72: There were 3 NOTEs 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used @@ -289010,14 +289050,14 @@ 72: starting mdrun 'Argon' 72: 0 steps, 0.0 ps. 72: -72: NOTE: 26 % of the run time was spent in domain decomposition, -72: 22 % of the run time was spent in pair search, +72: NOTE: 28 % of the run time was spent in domain decomposition, +72: 23 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.001 0.000 308.8 +72: Time: 0.001 0.000 300.8 72: (ns/day) (hour/ns) -72: Performance: 505.599 0.047 +72: Performance: 579.821 0.041 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file 72: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (7 ms) 72: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances @@ -289030,7 +289070,7 @@ 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (10) 72: -72: Setting the LD random seed to -524296 +72: Setting the LD random seed to -3147841 72: 72: Generated 330891 of the 330891 non-bonded parameter combinations 72: Generating 1-4 interactions: fudge = 0.5 @@ -289070,24 +289110,19 @@ 72: 72: 72: Dynamic load balancing report: -72: DLB got disabled because it was unsuitable to use. -72: Average load imbalance: 24.4%. -72: The balanceable part of the MD step is 45%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 11.1%. +72: DLB was off during the run due to low measured imbalance. +72: Average load imbalance: 0.6%. +72: The balanceable part of the MD step is 54%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 0.3%. 72: -72: NOTE: 11.1 % of the available CPU time was lost due to load imbalance -72: in the domain decomposition. -72: You can consider manually changing the decomposition (option -dd); -72: e.g. by using fewer domains along the box dimension in which there is -72: considerable inhomogeneity in the simulated system. 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.302 0.076 399.3 +72: Time: 0.073 0.018 398.4 72: (ns/day) (hour/ns) -72: Performance: 47.965 0.500 +72: Performance: 197.367 0.122 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file -72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (448 ms) -72: [----------] 2 tests from BoxDeformationTest (456 ms total) +72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (277 ms) +72: [----------] 2 tests from BoxDeformationTest (284 ms total) 72: 72: [----------] 1 test from PositionRestraintCommTest 72: [ RUN ] PositionRestraintCommTest.PositionRestraintsTwoCOMs @@ -289101,7 +289136,7 @@ 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (10) 72: -72: Setting the LD random seed to -704778776 +72: Setting the LD random seed to 1609365171 72: 72: Generated 330891 of the 330891 non-bonded parameter combinations 72: Generating 1-4 interactions: fudge = 0.5 @@ -289176,16 +289211,19 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 36 % of the run time was spent communicating energies, +72: NOTE: 11 % of the run time was spent in pair search, +72: you might want to increase nstlist (this has no effect on accuracy) +72: +72: NOTE: 15 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.915 0.229 399.8 +72: Time: 0.349 0.087 399.7 72: (ns/day) (hour/ns) -72: Performance: 8.302 2.891 +72: Performance: 21.762 1.103 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.edr as single precision energy file -72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (649 ms) -72: [----------] 1 test from PositionRestraintCommTest (649 ms total) +72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (409 ms) +72: [----------] 1 test from PositionRestraintCommTest (409 ms total) 72: 72: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 72: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -289194,10 +289232,10 @@ 72: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 72: < 0 72: -72: Setting the LD random seed to -1147281931 +72: Setting the LD random seed to 1591471807 +72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 2211 of the 2211 non-bonded parameter combinations -72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 2211 of the 2211 1-4 parameter combinations 72: @@ -289220,8 +289258,6 @@ 72: 72: Estimate for the relative computational load of the PME mesh part: 0.94 72: -72: This run will generate roughly 0 Mb of data -72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 72: The optimal PME mesh load for parallel simulations is below 0.5 72: and for highly parallel simulations between 0.25 and 0.33, @@ -289232,6 +289268,8 @@ 72: There were 3 NOTEs 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +72: +72: This run will generate roughly 0 Mb of data 72: Can not increase nstlist because an NVE ensemble is used 72: Using 2 MPI processes 72: Using 2 OpenMP threads per MPI process @@ -289246,19 +289284,19 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 49 % of the run time was spent communicating energies, +72: NOTE: 36 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.434 0.109 399.6 +72: Time: 0.020 0.005 394.4 72: (ns/day) (hour/ns) -72: Performance: 3.978 6.033 +72: Performance: 83.939 0.286 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 72: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 72: < 0 72: -72: Setting the LD random seed to -540811551 +72: Setting the LD random seed to -282069254 72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 2211 of the 2211 non-bonded parameter combinations @@ -289278,6 +289316,12 @@ 72: Number of degrees of freedom in T-Coupling group rest is 54.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: +72: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 +72: Calculating fourier grid dimensions for X Y Z +72: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 +72: +72: Estimate for the relative computational load of the PME mesh part: 0.94 +72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 72: The optimal PME mesh load for parallel simulations is below 0.5 72: and for highly parallel simulations between 0.25 and 0.33, @@ -289285,15 +289329,9 @@ 72: 72: 72: -72: There were 3 NOTEs -72: -72: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 -72: Calculating fourier grid dimensions for X Y Z -72: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 -72: -72: Estimate for the relative computational load of the PME mesh part: 0.94 -72: 72: This run will generate roughly 0 Mb of data +72: +72: There were 3 NOTEs 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used @@ -289310,35 +289348,35 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 49 % of the run time was spent communicating energies, +72: NOTE: 38 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.368 0.092 399.6 +72: Time: 0.019 0.005 391.4 72: (ns/day) (hour/ns) -72: Performance: 4.691 5.116 +72: Performance: 91.011 0.264 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) +72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file +72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) +72: trr version: GMX_trn_file (single precision) 72: 72: -72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -72: trr version: GMX_trn_file (single precision) 72: 72: 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -72: [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (574 ms) +72: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file +72: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file +72: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (366 ms) 72: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 -72: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 +72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 72: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 72: < 0 72: -72: Setting the LD random seed to -67721865 +72: Setting the LD random seed to -545263890 72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 2211 of the 2211 non-bonded parameter combinations @@ -289358,6 +289396,10 @@ 72: Number of degrees of freedom in T-Coupling group rest is 54.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: +72: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 +72: Calculating fourier grid dimensions for X Y Z +72: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 +72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 72: The optimal PME mesh load for parallel simulations is below 0.5 72: and for highly parallel simulations between 0.25 and 0.33, @@ -289367,10 +289409,6 @@ 72: 72: There were 3 NOTEs 72: -72: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 -72: Calculating fourier grid dimensions for X Y Z -72: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 -72: 72: Estimate for the relative computational load of the PME mesh part: 0.94 72: 72: This run will generate roughly 0 Mb of data @@ -289390,19 +289428,19 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 49 % of the run time was spent communicating energies, +72: NOTE: 35 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.340 0.085 399.5 +72: Time: 0.018 0.004 393.4 72: (ns/day) (hour/ns) -72: Performance: 5.082 4.722 +72: Performance: 96.449 0.249 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 72: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 72: < 0 72: -72: Setting the LD random seed to 1760531903 +72: Setting the LD random seed to -147914818 72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 2211 of the 2211 non-bonded parameter combinations @@ -289424,6 +289462,7 @@ 72: 72: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 72: Calculating fourier grid dimensions for X Y Z +72: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 72: The optimal PME mesh load for parallel simulations is below 0.5 @@ -289433,7 +289472,6 @@ 72: 72: 72: There were 3 NOTEs -72: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 72: 72: Estimate for the relative computational load of the PME mesh part: 0.94 72: @@ -289456,39 +289494,39 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 35 % of the run time was spent communicating energies, +72: NOTE: 37 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.657 0.164 399.7 +72: Time: 0.017 0.004 393.2 72: (ns/day) (hour/ns) -72: Performance: 2.630 9.126 +72: Performance: 99.812 0.240 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file -72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 +72: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 72: -72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 72: 72: 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file -72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file -72: [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (592 ms) -72: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (1167 ms total) +72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file +72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file +72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (32 ms) +72: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (398 ms total) 72: 72: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 72: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 -72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 +72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 72: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 72: < 0 72: -72: Setting the LD random seed to -537788417 -72: Generating 1-4 interactions: fudge = 0.5 +72: Setting the LD random seed to -1086392070 72: 72: Generated 3 of the 3 non-bonded parameter combinations +72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 3 of the 3 1-4 parameter combinations 72: @@ -289505,9 +289543,9 @@ 72: 1 3 2 72: 2 3 5 1.112 nm 1.000 nm 72: -72: There was 1 NOTE -72: 72: This run will generate roughly 0 Mb of data +72: +72: There was 1 NOTE 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used @@ -289524,19 +289562,19 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 50 % of the run time was spent communicating energies, +72: NOTE: 46 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.424 0.106 399.6 +72: Time: 0.024 0.006 394.2 72: (ns/day) (hour/ns) -72: Performance: 4.075 5.889 +72: Performance: 69.827 0.344 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 72: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 72: < 0 72: -72: Setting the LD random seed to -1621504533 +72: Setting the LD random seed to 1708107474 72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 3 of the 3 non-bonded parameter combinations @@ -289577,31 +289615,31 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 50 % of the run time was spent communicating energies, +72: NOTE: 44 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.601 0.150 399.6 -72: (ns/day) (hour/ns) -72: Performance: 2.873 8.353 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file +72: Time: 0.020 0.005 390.7 +72: (ns/day) (hour/ns) 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 +72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Performance: 84.625 0.284 +72: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 72: 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file +72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file +72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 72: 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -72: [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (302 ms) -72: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (302 ms total) +72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (27 ms) +72: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (27 ms total) 72: 72: [----------] 12 tests from FreezeWorks/FreezeGroupTest 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 -72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 +72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 72: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -289679,23 +289717,23 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 6.3%. -72: The balanceable part of the MD step is 53%, load imbalance is computed from this. +72: Average load imbalance: 6.4%. +72: The balanceable part of the MD step is 52%, load imbalance is computed from this. 72: Part of the total run time spent waiting due to load imbalance: 3.3%. 72: 72: -72: NOTE: 50 % of the run time was spent communicating energies, +72: NOTE: 40 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.470 0.118 399.7 +72: Time: 0.018 0.005 395.7 72: (ns/day) (hour/ns) -72: Performance: 6.615 3.628 +72: Performance: 168.183 0.143 72: 72: 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (133 ms) +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (14 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -289774,23 +289812,23 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 0.2%. -72: The balanceable part of the MD step is 45%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 0.1%. +72: Average load imbalance: 6.3%. +72: The balanceable part of the MD step is 52%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 3.3%. 72: 72: -72: NOTE: 49 % of the run time was spent communicating energies, +72: NOTE: 38 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.334 0.084 399.7 +72: Time: 0.016 0.004 394.6 72: (ns/day) (hour/ns) -72: Performance: 9.296 2.582 +72: Performance: 194.194 0.124 72: 72: 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (109 ms) +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (13 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -289870,23 +289908,23 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 0.8%. -72: The balanceable part of the MD step is 44%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 0.4%. +72: Average load imbalance: 6.4%. +72: The balanceable part of the MD step is 53%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 3.4%. 72: 72: -72: NOTE: 49 % of the run time was spent communicating energies, +72: NOTE: 39 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.206 0.052 399.4 +72: Time: 0.016 0.004 395.0 72: (ns/day) (hour/ns) -72: Performance: 15.061 1.594 +72: Performance: 188.194 0.128 72: 72: 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (62 ms) +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (13 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -289936,14 +289974,14 @@ 72: 72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: +72: This run will generate roughly 0 Mb of data +72: 72: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. 72: 72: 72: -72: This run will generate roughly 0 Mb of data -72: 72: There were 5 NOTEs 72: 72: There was 1 WARNING @@ -289966,23 +290004,23 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 0.5%. -72: The balanceable part of the MD step is 49%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 0.3%. +72: Average load imbalance: 4.5%. +72: The balanceable part of the MD step is 57%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 2.6%. 72: 72: -72: NOTE: 47 % of the run time was spent communicating energies, +72: NOTE: 40 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.064 0.016 397.1 +72: Time: 0.016 0.004 393.0 72: (ns/day) (hour/ns) -72: Performance: 48.248 0.497 +72: Performance: 196.647 0.122 72: 72: 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (27 ms) +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (13 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -290031,6 +290069,8 @@ 72: 72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: +72: This run will generate roughly 0 Mb of data +72: 72: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. @@ -290040,8 +290080,6 @@ 72: There were 5 NOTEs 72: 72: There was 1 WARNING -72: -72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used @@ -290061,23 +290099,23 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 1.1%. -72: The balanceable part of the MD step is 46%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 0.5%. +72: Average load imbalance: 4.5%. +72: The balanceable part of the MD step is 58%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 2.6%. 72: 72: -72: NOTE: 49 % of the run time was spent communicating energies, +72: NOTE: 40 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.364 0.091 399.6 +72: Time: 0.016 0.004 394.7 72: (ns/day) (hour/ns) -72: Performance: 8.547 2.808 +72: Performance: 195.106 0.123 72: 72: 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (103 ms) +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (12 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 72: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 (0 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 @@ -290091,8 +290129,8 @@ 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: -72: Generated 2145 of the 2145 non-bonded parameter combinations 72: Generating 1-4 interactions: fudge = 0.5 +72: Generated 2145 of the 2145 non-bonded parameter combinations 72: 72: Generated 2145 of the 2145 1-4 parameter combinations 72: @@ -290104,9 +290142,7 @@ 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 72: There are 5 atoms that are fully frozen and part of COMM removal -72: group(s), removing th -72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -72: ese atoms from the COMM removal group(s) +72: group(s), removing these atoms from the COMM removal group(s) 72: 72: 72: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: @@ -290117,12 +290153,16 @@ 72: 72: Number of degrees of freedom in T-Coupling group System is 33.00 72: +72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +72: 72: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm 72: 72: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm 72: 72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: +72: This run will generate roughly 0 Mb of data +72: 72: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. @@ -290132,8 +290172,6 @@ 72: There were 4 NOTEs 72: 72: There was 1 WARNING -72: -72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 @@ -290151,18 +290189,18 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 49 % of the run time was spent communicating energies, +72: NOTE: 40 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.270 0.068 399.3 +72: Time: 0.018 0.004 395.8 72: (ns/day) (hour/ns) -72: Performance: 11.500 2.087 +72: Performance: 175.222 0.137 72: 72: 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (104 ms) +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (16 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -290202,6 +290240,11 @@ 72: 72: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm 72: +72: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm +72: +72: Note that mdrun will redetermine rlist based on the actual pair-list setup +72: +72: This run will generate roughly 0 Mb of data 72: 72: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -290212,11 +290255,6 @@ 72: There were 4 NOTEs 72: 72: There was 1 WARNING -72: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm -72: -72: Note that mdrun will redetermine rlist based on the actual pair-list setup -72: -72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 @@ -290234,18 +290272,18 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 49 % of the run time was spent communicating energies, +72: NOTE: 38 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.287 0.072 399.4 +72: Time: 0.015 0.004 394.8 72: (ns/day) (hour/ns) -72: Performance: 10.823 2.217 +72: Performance: 210.752 0.114 72: 72: 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (96 ms) +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (15 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -290257,8 +290295,8 @@ 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: -72: Generated 2145 of the 2145 non-bonded parameter combinations 72: Generating 1-4 interactions: fudge = 0.5 +72: Generated 2145 of the 2145 non-bonded parameter combinations 72: 72: Generated 2145 of the 2145 1-4 parameter combinations 72: @@ -290289,8 +290327,6 @@ 72: 72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: -72: This run will generate roughly 0 Mb of data -72: 72: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. @@ -290300,6 +290336,8 @@ 72: There were 4 NOTEs 72: 72: There was 1 WARNING +72: +72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 @@ -290317,18 +290355,18 @@ 72: 72: Writing final coordinates. 72: -72: -72: NOTE: 49 % of the run time was spent communicating energies, +72: NOTE: 39 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.252 0.063 399.4 +72: Time: 0.017 0.004 395.7 72: (ns/day) (hour/ns) -72: Performance: 12.328 1.947 +72: Performance: 183.938 0.130 72: 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (93 ms) +72: +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (16 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -290345,6 +290383,10 @@ 72: 72: Generated 2145 of the 2145 1-4 parameter combinations 72: +72: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' +72: +72: turning H bonds into constraints... +72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 72: There are 5 atoms that are fully frozen and part of COMM removal 72: group(s), removing these atoms from the COMM removal group(s) @@ -290358,10 +290400,6 @@ 72: 72: Number of degrees of freedom in T-Coupling group System is 33.00 72: -72: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' -72: -72: turning H bonds into constraints... -72: 72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 72: 72: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm @@ -290370,17 +290408,17 @@ 72: 72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: +72: This run will generate roughly 0 Mb of data +72: 72: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. 72: 72: 72: -72: 72: There were 4 NOTEs 72: 72: There was 1 WARNING -72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 @@ -290398,18 +290436,18 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 50 % of the run time was spent communicating energies, +72: NOTE: 40 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.422 0.106 399.7 +72: Time: 0.015 0.004 395.1 72: (ns/day) (hour/ns) -72: Performance: 7.357 3.262 +72: Performance: 206.000 0.117 72: 72: 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (142 ms) +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (30 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -290457,11 +290495,11 @@ 72: 72: 72: -72: This run will generate roughly 0 Mb of data -72: 72: There were 4 NOTEs 72: 72: There was 1 WARNING +72: +72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 @@ -290479,18 +290517,18 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 45 % of the run time was spent communicating energies, +72: NOTE: 40 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.061 0.016 383.2 +72: Time: 0.016 0.004 395.2 72: (ns/day) (hour/ns) -72: Performance: 48.478 0.495 +72: Performance: 191.610 0.125 72: 72: 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (879 ms) +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (30 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -290532,6 +290570,8 @@ 72: 72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: +72: This run will generate roughly 0 Mb of data +72: 72: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. @@ -290541,8 +290581,6 @@ 72: There were 4 NOTEs 72: 72: There was 1 WARNING -72: -72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 @@ -290560,19 +290598,19 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 47 % of the run time was spent communicating energies, +72: NOTE: 40 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.051 0.013 397.9 +72: Time: 0.016 0.004 395.4 72: (ns/day) (hour/ns) -72: Performance: 60.960 0.394 +72: Performance: 194.096 0.124 72: 72: 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (59 ms) -72: [----------] 12 tests from FreezeWorks/FreezeGroupTest (1816 ms total) +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (30 ms) +72: [----------] 12 tests from FreezeWorks/FreezeGroupTest (208 ms total) 72: 72: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 72: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -290598,7 +290636,7 @@ 72: 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: -72: Setting gen_seed to 1002418922 +72: Setting gen_seed to -445128705 72: 72: Velocities were taken from a Maxwell distribution at 0 K 72: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 @@ -290630,21 +290668,21 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 2.6%. -72: The balanceable part of the MD step is 44%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 1.2%. +72: Average load imbalance: 7.6%. +72: The balanceable part of the MD step is 45%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 3.4%. 72: 72: -72: NOTE: 50 % of the run time was spent communicating energies, +72: NOTE: 40 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.862 0.216 399.8 +72: Time: 0.015 0.004 392.5 72: (ns/day) (hour/ns) -72: Performance: 7.215 3.327 +72: Performance: 414.935 0.058 72: 72: -72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (222 ms) +72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (9 ms) 72: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -290661,18 +290699,16 @@ 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: -72: Generating 1-4 interactions: fudge = 0.5 72: Generated 3 of the 3 non-bonded parameter combinations 72: 72: Generated 3 of the 3 1-4 parameter combinations +72: Generating 1-4 interactions: fudge = 0.5 72: 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: -72: Setting gen_seed to -8475170 +72: Setting gen_seed to -302054961 72: 72: Velocities were taken from a Maxwell distribution at 0 K -72: -72: This run will generate roughly 0 Mb of data 72: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 72: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 72: Net Acceleration in X direction, will not be corrected @@ -290680,6 +290716,8 @@ 72: Net Acceleration in Z direction, will not be corrected 72: 72: There were 3 NOTEs +72: +72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Can not increase nstlist because verlet-buffer-tolerance is not set or used @@ -290699,21 +290737,21 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 12.0%. -72: The balanceable part of the MD step is 38%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 4.5%. +72: Average load imbalance: 7.5%. +72: The balanceable part of the MD step is 46%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 3.4%. 72: 72: -72: NOTE: 46 % of the run time was spent communicating energies, +72: NOTE: 40 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.045 0.011 395.7 +72: Time: 0.015 0.004 393.1 72: (ns/day) (hour/ns) -72: Performance: 135.506 0.177 +72: Performance: 397.949 0.060 72: 72: -72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (20 ms) +72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (10 ms) 72: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -290730,14 +290768,14 @@ 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: +72: Generating 1-4 interactions: fudge = 0.5 72: Generated 3 of the 3 non-bonded parameter combinations 72: 72: Generated 3 of the 3 1-4 parameter combinations -72: Generating 1-4 interactions: fudge = 0.5 72: 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: -72: Setting gen_seed to 2146287255 +72: Setting gen_seed to -21235329 72: 72: Velocities were taken from a Maxwell distribution at 0 K 72: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 @@ -290769,21 +290807,21 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 5.1%. -72: The balanceable part of the MD step is 44%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 2.3%. +72: Average load imbalance: 5.2%. +72: The balanceable part of the MD step is 53%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 2.7%. 72: 72: -72: NOTE: 46 % of the run time was spent communicating energies, +72: NOTE: 39 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.058 0.015 396.6 +72: Time: 0.015 0.004 392.5 72: (ns/day) (hour/ns) -72: Performance: 105.602 0.227 +72: Performance: 409.259 0.059 72: 72: -72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (27 ms) +72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (9 ms) 72: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -290800,14 +290838,14 @@ 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: -72: Generated 3 of the 3 non-bonded parameter combinations 72: Generating 1-4 interactions: fudge = 0.5 +72: Generated 3 of the 3 non-bonded parameter combinations 72: 72: Generated 3 of the 3 1-4 parameter combinations 72: 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: -72: Setting gen_seed to -147342723 +72: Setting gen_seed to -288362502 72: 72: Velocities were taken from a Maxwell distribution at 0 K 72: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 @@ -290838,29 +290876,29 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 6.6%. -72: The balanceable part of the MD step is 46%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 3.1%. +72: Average load imbalance: 5.1%. +72: The balanceable part of the MD step is 52%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 2.7%. 72: 72: -72: NOTE: 47 % of the run time was spent communicating energies, +72: NOTE: 38 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.067 0.017 397.2 +72: Time: 0.015 0.004 392.3 72: (ns/day) (hour/ns) -72: Performance: 92.784 0.259 +72: Performance: 408.031 0.059 72: 72: -72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (32 ms) -72: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (303 ms total) +72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (9 ms) +72: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (40 ms total) 72: 72: [----------] Global test environment tear-down -72: [==========] 29 tests from 8 test suites ran. (5664 ms total) +72: [==========] 29 tests from 8 test suites ran. (2087 ms total) 72: [ PASSED ] 28 tests. 72: [ SKIPPED ] 1 test, listed below: 72: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -72/96 Test #72: MdrunTestsTwoRanks ........................... Passed 5.95 sec +72/96 Test #72: MdrunTestsTwoRanks ........................... Passed 2.38 sec test 73 Start 73: MdrunSingleRankAlgorithmsTests @@ -290903,7 +290941,7 @@ 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). 73: starting mdrun 'Alanine dipeptide in vacuo' 73: 200 steps, 0.4 ps. -73: Setting the LD random seed to -1073782917 +73: Setting the LD random seed to -78399562 73: 73: Generated 2145 of the 2145 non-bonded parameter combinations 73: @@ -290938,11 +290976,11 @@ 73: Writing final coordinates. 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.050 0.025 199.3 +73: Time: 0.025 0.013 198.8 73: (ns/day) (hour/ns) -73: Performance: 1378.487 0.017 -73: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (62 ms) -73: [----------] 1 test from DispersionCorrectionTest (62 ms total) +73: Performance: 2770.950 0.009 +73: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (35 ms) +73: [----------] 1 test from DispersionCorrectionTest (35 ms total) 73: 73: [----------] 1 test from OriresTest 73: [ RUN ] OriresTest.OriresCanRun @@ -290970,7 +291008,7 @@ 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). 73: starting mdrun 'GUANINE NUCLEOTIDE-BINDING PROTEIN G(T), ALPHA-1' 73: 10 steps, 0.0 ps. -73: Setting the LD random seed to -17957345 +73: Setting the LD random seed to -596123658 73: 73: Generated 2145 of the 2145 non-bonded parameter combinations 73: @@ -290999,11 +291037,11 @@ 73: Writing final coordinates. 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.045 0.023 199.4 +73: Time: 0.009 0.005 198.0 73: (ns/day) (hour/ns) -73: Performance: 83.612 0.287 -73: [ OK ] OriresTest.OriresCanRun (352 ms) -73: [----------] 1 test from OriresTest (352 ms total) +73: Performance: 398.189 0.060 +73: [ OK ] OriresTest.OriresCanRun (292 ms) +73: [----------] 1 test from OriresTest (292 ms total) 73: 73: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest 73: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 @@ -291036,7 +291074,7 @@ 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). 73: starting mdrun 'Dipoles' 73: 20 steps, 0.1 ps. -73: Setting the LD random seed to 2079973294 +73: Setting the LD random seed to -1485021546 73: 73: Generated 1 of the 1 non-bonded parameter combinations 73: @@ -291057,13 +291095,13 @@ 73: Writing final coordinates. 73: 73: Core t (s) Wall t (s) (%) -73: Time: 1.751 0.876 200.0 +73: Time: 0.017 0.009 198.5 73: (ns/day) (hour/ns) -73: Performance: 5.180 4.633 +73: Performance: 522.130 0.046 73: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.edr as single precision energy file 73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 trr version: GMX_trn_file (single precision) 73: -73: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (1483 ms) +73: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (598 ms) 73: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/1 73: Test system 'epsilon-surface-constraint' cannot run with 1 ranks. 73: The supported numbers are > 1. @@ -291108,7 +291146,7 @@ 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). 73: starting mdrun 'Dipoles' 73: 20 steps, 0.1 ps. -73: Setting the LD random seed to -1140992135 +73: Setting the LD random seed to 2006808819 73: 73: Generated 1 of the 1 non-bonded parameter combinations 73: @@ -291127,18 +291165,18 @@ 73: Writing final coordinates. 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.235 0.117 199.9 +73: Time: 0.011 0.006 197.9 73: (ns/day) (hour/ns) -73: Performance: 38.661 0.621 +73: Performance: 796.707 0.030 73: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.edr as single precision energy file 73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 -73: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (327 ms) -73: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (1811 ms total) +73: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (212 ms) +73: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (811 ms total) 73: 73: [----------] Global test environment tear-down -73: [==========] 5 tests from 3 test suites ran. (2346 ms total) +73: [==========] 5 tests from 3 test suites ran. (1183 ms total) 73: [ PASSED ] 5 tests. -73/96 Test #73: MdrunSingleRankAlgorithmsTests ............... Passed 2.56 sec +73/96 Test #73: MdrunSingleRankAlgorithmsTests ............... Passed 1.37 sec test 74 Start 74: Minimize1RankTests @@ -291210,7 +291248,7 @@ 74: Maximum force = 1.8629750e+02 on atom 13 74: Norm of force = 8.7721970e+01 74: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (247 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (220 ms) 74: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -291276,7 +291314,7 @@ 74: Maximum force = 4.2727301e+02 on atom 13 74: Norm of force = 1.8452934e+02 74: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (257 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (205 ms) 74: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -291342,7 +291380,7 @@ 74: Maximum force = 9.9988623e+03 on atom 9 74: Norm of force = 4.6166987e+03 74: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (55 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (52 ms) 74: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -291376,8 +291414,6 @@ 74: 74: 74: -74: This run will generate roughly 0 Mb of data -74: 74: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 74: COM removal frequency is set to (4). 74: Other settings require a global communication frequency of 100. @@ -291387,6 +291423,8 @@ 74: 74: 74: There were 5 NOTEs +74: +74: This run will generate roughly 0 Mb of data 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Using 1 MPI process @@ -291415,7 +291453,7 @@ 74: Maximum force = 7.4208867e+03 on atom 9 74: Norm of force = 3.5693011e+03 74: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (52 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (50 ms) 74: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -291459,6 +291497,8 @@ 74: 74: 74: +74: This run will generate roughly 0 Mb of data +74: 74: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 74: COM removal frequency is set to (4). 74: Other settings require a global communication frequency of 100. @@ -291468,8 +291508,6 @@ 74: 74: 74: There were 5 NOTEs -74: -74: This run will generate roughly 0 Mb of data 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Update groups can not be used for this system because an incompatible virtual site type is used @@ -291586,8 +291624,8 @@ 74: Maximum force = 2.1831544e+02 on atom 17 74: Norm of force = 7.9209568e+01 74: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (11 ms) -74: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (634 ms total) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (9 ms) +74: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (546 ms total) 74: 74: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 74: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -291640,7 +291678,7 @@ 74: Maximum force = 4.0132279e+00 on atom 1 74: Norm of force = 1.6383933e+00 74: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (5 ms) +74: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (4 ms) 74: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -291716,6 +291754,8 @@ 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: +74: This run will generate roughly 0 Mb of data +74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 74: COM removal frequency is set to (4). 74: Other settings require a global communication frequency of 100. @@ -291727,8 +291767,6 @@ 74: There were 3 NOTEs 74: 74: There was 1 WARNING -74: -74: This run will generate roughly 0 Mb of data 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Using 1 MPI process @@ -291756,7 +291794,7 @@ 74: Maximum force = 2.5781672e+00 on atom 1 74: Norm of force = 1.0525324e+00 74: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (14 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (5 ms) 74: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -291769,8 +291807,8 @@ 74: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 74: setting nstcomm equal to nstcalcenergy for less overhead 74: -74: Generated 20503 of the 20503 non-bonded parameter combinations 74: Generating 1-4 interactions: fudge = 1 +74: Generated 20503 of the 20503 non-bonded parameter combinations 74: 74: Generated 17396 of the 20503 1-4 parameter combinations 74: @@ -291820,7 +291858,7 @@ 74: Maximum force = 9.9704248e+03 on atom 9 74: Norm of force = 4.6227543e+03 74: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (55 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (51 ms) 74: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -291833,8 +291871,8 @@ 74: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 74: setting nstcomm equal to nstcalcenergy for less overhead 74: -74: Generated 20503 of the 20503 non-bonded parameter combinations 74: Generating 1-4 interactions: fudge = 1 +74: Generated 20503 of the 20503 non-bonded parameter combinations 74: 74: Generated 17396 of the 20503 1-4 parameter combinations 74: @@ -291887,7 +291925,7 @@ 74: Maximum force = 7.5018242e+03 on atom 9 74: Norm of force = 3.6139019e+03 74: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (56 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (51 ms) 74: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -291904,8 +291942,8 @@ 74: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 74: For efficient BFGS minimization, use switch/shift/pme instead of cut-off. 74: -74: Generated 20503 of the 20503 non-bonded parameter combinations 74: Generating 1-4 interactions: fudge = 1 +74: Generated 20503 of the 20503 non-bonded parameter combinations 74: 74: Generated 17396 of the 20503 1-4 parameter combinations 74: @@ -291919,7 +291957,7 @@ 74: 74: 74: -74: MinimizationTest_WithinTolerances_5_input.mdp]: +74: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 74: COM removal frequency is set to (4). 74: Other settings require a global communication frequency of 100. 74: Note that this will require additional global communication steps, @@ -291930,7 +291968,7 @@ 74: There were 4 NOTEs 74: 74: There was 1 WARNING -74: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_Energy +74: 74: This run will generate roughly 0 Mb of data 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -291970,13 +292008,13 @@ 74: Maximum force = 1.2685490e+04 on atom 10 74: Norm of force = 6.0643616e+03 74: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (57 ms) -74: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (195 ms total) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (50 ms) +74: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (168 ms total) 74: 74: [----------] Global test environment tear-down -74: [==========] 12 tests from 2 test suites ran. (908 ms total) +74: [==========] 12 tests from 2 test suites ran. (747 ms total) 74: [ PASSED ] 12 tests. -74/96 Test #74: Minimize1RankTests ........................... Passed 1.20 sec +74/96 Test #74: Minimize1RankTests ........................... Passed 1.01 sec test 75 Start 75: Minimize2RankTests @@ -291986,7 +292024,6 @@ 75: [==========] Running 12 tests from 2 test suites. 75: [----------] Global test environment set-up. 75: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest -75: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -291998,6 +292035,7 @@ 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: +75: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 75: Generated 330891 of the 330891 non-bonded parameter combinations 75: Generating 1-4 interactions: fudge = 0.5 75: @@ -292048,7 +292086,7 @@ 75: Maximum force = 1.8629601e+02 on atom 13 75: Norm of force = 8.7721907e+01 75: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (254 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (268 ms) 75: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -292075,8 +292113,6 @@ 75: 75: 75: -75: This run will generate roughly 0 Mb of data -75: 75: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 75: COM removal frequency is set to (4). 75: Other settings require a global communication frequency of 100. @@ -292086,6 +292122,8 @@ 75: 75: 75: There were 4 NOTEs +75: +75: This run will generate roughly 0 Mb of data 75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 75: Using 2 MPI processes @@ -292114,7 +292152,7 @@ 75: Maximum force = 4.2726111e+02 on atom 13 75: Norm of force = 1.8452509e+02 75: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (254 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (207 ms) 75: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -292127,8 +292165,8 @@ 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: -75: Generated 20503 of the 20503 non-bonded parameter combinations 75: Generating 1-4 interactions: fudge = 1 +75: Generated 20503 of the 20503 non-bonded parameter combinations 75: 75: Generated 17396 of the 20503 1-4 parameter combinations 75: @@ -292180,7 +292218,7 @@ 75: Maximum force = 9.9988643e+03 on atom 9 75: Norm of force = 4.6166993e+03 75: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (69 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (53 ms) 75: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -292253,7 +292291,7 @@ 75: Maximum force = 7.4208867e+03 on atom 9 75: Norm of force = 3.5692995e+03 75: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (73 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (50 ms) 75: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -292266,8 +292304,8 @@ 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: -75: Generated 2145 of the 2145 non-bonded parameter combinations 75: Generating 1-4 interactions: fudge = 0.5 +75: Generated 2145 of the 2145 non-bonded parameter combinations 75: 75: Generated 2145 of the 2145 1-4 parameter combinations 75: @@ -292335,7 +292373,7 @@ 75: Maximum force = 4.5703549e+02 on atom 17 75: Norm of force = 1.8327631e+02 75: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (13 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (10 ms) 75: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -292348,8 +292386,8 @@ 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: -75: Generating 1-4 interactions: fudge = 0.5 75: Generated 2145 of the 2145 non-bonded parameter combinations +75: Generating 1-4 interactions: fudge = 0.5 75: 75: Generated 2145 of the 2145 1-4 parameter combinations 75: @@ -292383,8 +292421,6 @@ 75: 75: 75: -75: This run will generate roughly 0 Mb of data -75: 75: NOTE 6 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 75: COM removal frequency is set to (4). 75: Other settings require a global communication frequency of 100. @@ -292394,6 +292430,8 @@ 75: 75: 75: There were 6 NOTEs +75: +75: This run will generate roughly 0 Mb of data 75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 75: Update groups can not be used for this system because an incompatible virtual site type is used @@ -292424,8 +292462,8 @@ 75: Maximum force = 2.1831662e+02 on atom 17 75: Norm of force = 7.9213110e+01 75: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (14 ms) -75: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (679 ms total) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (11 ms) +75: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (602 ms total) 75: 75: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 75: @@ -292439,15 +292477,8 @@ 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: -75: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 -75: Generated 1 of the 1 non-bonded parameter combinations -75: -75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: -75: This run will generate roughly 0 Mb of data -75: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (7 ms) -75: 75: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 75: COM removal frequency is set to (4). 75: Other settings require a global communication frequency of 100. @@ -292479,7 +292510,14 @@ 75: Maximum force = 4.0132279e+00 on atom 3 75: Norm of force = 1.6383933e+00 75: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 +75: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 +75: Generated 1 of the 1 non-bonded parameter combinations +75: +75: Excluding 1 bonded neighbours molecule type 'Argon' +75: +75: This run will generate roughly 0 Mb of data +75: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (6 ms) +75: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -292491,13 +292529,8 @@ 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: -75: Generated 1 of the 1 non-bonded parameter combinations -75: -75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: -75: This run will generate roughly 0 Mb of data -75: 75: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 75: COM removal frequency is set to (4). 75: Other settings require a global communication frequency of 100. @@ -292531,6 +292564,11 @@ 75: Potential Energy = -9.9064195e-01 75: Maximum force = 2.5781672e+00 on atom 3 75: Norm of force = 1.0525324e+00 +75: Generated 1 of the 1 non-bonded parameter combinations +75: +75: Excluding 1 bonded neighbours molecule type 'Argon' +75: +75: This run will generate roughly 0 Mb of data 75: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (6 ms) 75: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 @@ -292567,8 +292605,6 @@ 75: There were 3 NOTEs 75: 75: There was 1 WARNING -75: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (3 ms) -75: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -292580,6 +292616,8 @@ 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: +75: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (3 ms) +75: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 75: Generated 20503 of the 20503 non-bonded parameter combinations 75: Generating 1-4 interactions: fudge = 1 75: @@ -292595,9 +292633,9 @@ 75: 75: 75: -75: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_Energy 75: This run will generate roughly 0 Mb of data -75: MinimizationTest_WithinTolerances_3_input.mdp]: +75: +75: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 75: COM removal frequency is set to (4). 75: Other settings require a global communication frequency of 100. 75: Note that this will require additional global communication steps, @@ -292631,7 +292669,7 @@ 75: Maximum force = 9.9704229e+03 on atom 9 75: Norm of force = 4.6227558e+03 75: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (58 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (81 ms) 75: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -292698,7 +292736,7 @@ 75: Maximum force = 7.5018237e+03 on atom 9 75: Norm of force = 3.6139019e+03 75: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (155 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (69 ms) 75: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -292730,8 +292768,6 @@ 75: 75: 75: -75: This run will generate roughly 0 Mb of data -75: 75: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 75: COM removal frequency is set to (4). 75: Other settings require a global communication frequency of 100. @@ -292743,13 +292779,15 @@ 75: There were 4 NOTEs 75: 75: There was 1 WARNING -75: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (50 ms) -75: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (282 ms total) +75: +75: This run will generate roughly 0 Mb of data +75: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (48 ms) +75: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (215 ms total) 75: 75: [----------] Global test environment tear-down -75: [==========] 12 tests from 2 test suites ran. (1049 ms total) +75: [==========] 12 tests from 2 test suites ran. (875 ms total) 75: [ PASSED ] 12 tests. -75/96 Test #75: Minimize2RankTests ........................... Passed 1.33 sec +75/96 Test #75: Minimize2RankTests ........................... Passed 1.15 sec test 76 Start 76: MdrunNonIntegratorTests @@ -292770,7 +292808,7 @@ 76: 76: Coulomb LJ comb. SIMD Mcycles Mcycles/it. pairs/cycle 76: total useful -76: Ewald all geom. 4xM 10.607 10.6074 0.1122 0.0594 +76: Ewald all geom. 4xM 10.643 10.6429 0.1118 0.0592 76: [ OK ] NonbondedBenchTest.BasicEndToEndTest (15 ms) 76: [----------] 1 test from NonbondedBenchTest (15 ms total) 76: @@ -292826,9 +292864,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.830 0.415 200.0 +76: Time: 0.011 0.006 198.3 76: (ns/day) (hour/ns) -76: Performance: 3.540 6.780 +76: Performance: 259.798 0.092 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -292845,18 +292883,18 @@ 76: trr version: GMX_trn_file (single precision) 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 32 % of the run time was spent in pair search, +76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 193.7 +76: Time: 0.001 0.001 192.6 76: (ns/day) (hour/ns) -76: Performance: 2145.054 0.011 +76: Performance: 2602.701 0.009 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (435 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (13 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]: @@ -292908,9 +292946,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.324 0.162 199.9 +76: Time: 0.008 0.004 198.8 76: (ns/day) (hour/ns) -76: Performance: 9.061 2.649 +76: Performance: 363.972 0.066 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -292926,18 +292964,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 31 % of the run time was spent in pair search, +76: NOTE: 22 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 193.7 +76: Time: 0.001 0.001 192.7 76: (ns/day) (hour/ns) -76: Performance: 2163.130 0.011 +76: Performance: 2595.027 0.009 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (171 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (11 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_input.mdp]: @@ -292983,9 +293021,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.218 0.109 199.9 +76: Time: 0.007 0.004 197.9 76: (ns/day) (hour/ns) -76: Performance: 13.477 1.781 +76: Performance: 392.695 0.061 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 100, rlist from 0.712 to 0.744 @@ -293002,18 +293040,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 31 % of the run time was spent in pair search, +76: NOTE: 22 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 194.4 +76: Time: 0.001 0.001 193.2 76: (ns/day) (hour/ns) -76: Performance: 1950.790 0.012 +76: Performance: 2439.839 0.010 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (121 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (11 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_input.mdp]: @@ -293061,9 +293099,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.028 0.014 199.2 +76: Time: 0.007 0.003 197.7 76: (ns/day) (hour/ns) -76: Performance: 103.440 0.232 +76: Performance: 433.509 0.055 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -293080,18 +293118,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 32 % of the run time was spent in pair search, +76: NOTE: 23 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 189.4 +76: Time: 0.001 0.001 193.1 76: (ns/day) (hour/ns) -76: Performance: 1915.607 0.013 +76: Performance: 2526.905 0.009 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (28 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (11 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]: @@ -293152,9 +293190,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.021 0.010 198.7 +76: Time: 0.007 0.004 196.9 76: (ns/day) (hour/ns) -76: Performance: 140.868 0.170 +76: Performance: 400.481 0.060 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -293170,18 +293208,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 28 % of the run time was spent in pair search, +76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 193.6 +76: Time: 0.001 0.001 192.5 76: (ns/day) (hour/ns) -76: Performance: 2076.371 0.012 +76: Performance: 2627.119 0.009 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (250 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (224 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: @@ -293242,9 +293280,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.031 0.016 199.4 +76: Time: 0.011 0.005 198.9 76: (ns/day) (hour/ns) -76: Performance: 93.663 0.256 +76: Performance: 269.929 0.089 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -293260,18 +293298,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 28 % of the run time was spent in pair search, +76: NOTE: 21 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 193.8 +76: Time: 0.001 0.001 192.2 76: (ns/day) (hour/ns) -76: Performance: 1988.571 0.012 +76: Performance: 2535.224 0.009 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (246 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (214 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]: @@ -293326,9 +293364,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.045 0.022 199.3 +76: Time: 0.008 0.004 197.4 76: (ns/day) (hour/ns) -76: Performance: 65.552 0.366 +76: Performance: 353.590 0.068 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 100, rlist from 0.735 to 0.831 @@ -293345,18 +293383,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 32 % of the run time was spent in pair search, +76: NOTE: 23 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 193.4 +76: Time: 0.001 0.001 193.0 76: (ns/day) (hour/ns) -76: Performance: 1995.657 0.012 +76: Performance: 2099.725 0.011 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (267 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (220 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]: @@ -293413,9 +293451,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.040 0.020 199.2 +76: Time: 0.010 0.005 197.9 76: (ns/day) (hour/ns) -76: Performance: 72.847 0.329 +76: Performance: 303.582 0.079 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -293432,18 +293470,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 29 % of the run time was spent in pair search, +76: NOTE: 21 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 193.5 +76: Time: 0.001 0.001 193.0 76: (ns/day) (hour/ns) -76: Performance: 1931.221 0.012 +76: Performance: 2439.839 0.010 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (252 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (219 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: @@ -293529,9 +293567,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.039 0.019 199.3 +76: Time: 0.010 0.005 197.5 76: (ns/day) (hour/ns) -76: Performance: 75.385 0.318 +76: Performance: 300.884 0.080 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -293549,15 +293587,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: +76: NOTE: 19 % of the run time was spent in pair search, +76: you might want to increase nstlist (this has no effect on accuracy) +76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.007 0.003 198.3 +76: Time: 0.002 0.001 194.2 76: (ns/day) (hour/ns) -76: Performance: 438.789 0.055 +76: Performance: 1532.486 0.016 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (43 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (19 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: @@ -293643,9 +293684,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.069 0.035 199.6 +76: Time: 0.010 0.005 197.4 76: (ns/day) (hour/ns) -76: Performance: 42.376 0.566 +76: Performance: 302.717 0.079 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -293663,18 +293704,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 13 % of the run time was spent in pair search, +76: NOTE: 22 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.005 0.002 197.3 +76: Time: 0.002 0.001 194.3 76: (ns/day) (hour/ns) -76: Performance: 625.949 0.038 +76: Performance: 1555.705 0.015 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (61 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (19 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]: @@ -293753,9 +293794,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.121 0.061 199.8 +76: Time: 0.009 0.005 197.6 76: (ns/day) (hour/ns) -76: Performance: 24.275 0.989 +76: Performance: 308.585 0.078 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 80, rlist from 0.748 to 0.865 @@ -293774,18 +293815,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 24 % of the run time was spent in pair search, +76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.002 0.001 194.1 76: (ns/day) (hour/ns) -76: Performance: 1288.019 0.019 +76: Performance: 1617.378 0.015 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (146 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (75 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]: @@ -293866,9 +293907,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.150 0.075 199.8 +76: Time: 0.010 0.005 197.7 76: (ns/day) (hour/ns) -76: Performance: 19.522 1.229 +76: Performance: 298.695 0.080 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 25, rlist from 0.729 to 0.81 @@ -293887,19 +293928,19 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 29 % of the run time was spent in pair search, +76: NOTE: 22 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 194.4 +76: Time: 0.002 0.001 194.2 76: (ns/day) (hour/ns) -76: Performance: 1233.105 0.019 +76: Performance: 1620.782 0.015 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (120 ms) -76: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (2143 ms total) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (40 ms) +76: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (1079 ms total) 76: 76: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 @@ -293969,9 +294010,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.229 0.114 199.9 +76: Time: 0.012 0.006 198.4 76: (ns/day) (hour/ns) -76: Performance: 12.828 1.871 +76: Performance: 235.758 0.102 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -293987,15 +294028,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: +76: NOTE: 19 % of the run time was spent in pair search, +76: you might want to increase nstlist (this has no effect on accuracy) +76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.011 21.9 +76: Time: 0.002 0.001 183.9 76: (ns/day) (hour/ns) -76: Performance: 139.194 0.172 +76: Performance: 1315.242 0.018 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (147 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (19 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]: @@ -294063,9 +294107,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.218 0.109 199.9 +76: Time: 0.013 0.006 198.4 76: (ns/day) (hour/ns) -76: Performance: 13.481 1.780 +76: Performance: 226.417 0.106 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -294081,18 +294125,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 27 % of the run time was spent in pair search, +76: NOTE: 19 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 185.2 +76: Time: 0.002 0.001 183.2 76: (ns/day) (hour/ns) -76: Performance: 1153.453 0.021 +76: Performance: 1348.346 0.018 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (220 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (20 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]: @@ -294160,9 +294204,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.033 0.017 199.0 +76: Time: 0.011 0.005 198.1 76: (ns/day) (hour/ns) -76: Performance: 88.560 0.271 +76: Performance: 267.155 0.090 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -294178,18 +294222,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 23 % of the run time was spent in pair search, +76: NOTE: 19 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 151.1 +76: Time: 0.002 0.001 184.8 76: (ns/day) (hour/ns) -76: Performance: 1031.925 0.023 +76: Performance: 1371.459 0.017 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (38 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (19 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]: @@ -294257,9 +294301,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.183 0.092 199.8 +76: Time: 0.011 0.006 198.3 76: (ns/day) (hour/ns) -76: Performance: 16.012 1.499 +76: Performance: 256.713 0.093 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -294275,15 +294319,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: +76: NOTE: 19 % of the run time was spent in pair search, +76: you might want to increase nstlist (this has no effect on accuracy) +76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.008 26.9 +76: Time: 0.002 0.001 183.6 76: (ns/day) (hour/ns) -76: Performance: 176.344 0.136 +76: Performance: 1370.544 0.018 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (127 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (19 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]: @@ -294351,9 +294398,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.190 0.095 199.8 +76: Time: 0.011 0.006 198.0 76: (ns/day) (hour/ns) -76: Performance: 15.456 1.553 +76: Performance: 266.508 0.090 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -294369,18 +294416,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 24 % of the run time was spent in pair search, +76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.001 184.8 +76: Time: 0.001 0.001 183.6 76: (ns/day) (hour/ns) -76: Performance: 1022.335 0.023 +76: Performance: 2009.982 0.012 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (118 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (18 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]: @@ -294448,9 +294495,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 2.929 1.465 200.0 +76: Time: 0.011 0.006 198.2 76: (ns/day) (hour/ns) -76: Performance: 1.003 23.935 +76: Performance: 262.813 0.091 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -294466,15 +294513,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: +76: NOTE: 18 % of the run time was spent in pair search, +76: you might want to increase nstlist (this has no effect on accuracy) +76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.009 25.5 +76: Time: 0.002 0.001 179.5 76: (ns/day) (hour/ns) -76: Performance: 171.042 0.140 +76: Performance: 1545.170 0.016 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (1620 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (18 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]: @@ -294542,9 +294592,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 3.179 1.589 200.0 +76: Time: 0.010 0.005 197.9 76: (ns/day) (hour/ns) -76: Performance: 0.924 25.971 +76: Performance: 282.130 0.085 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -294560,15 +294610,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: +76: NOTE: 18 % of the run time was spent in pair search, +76: you might want to increase nstlist (this has no effect on accuracy) +76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.111 2.0 +76: Time: 0.002 0.001 184.6 76: (ns/day) (hour/ns) -76: Performance: 13.181 1.821 +76: Performance: 1390.653 0.017 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (1776 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (19 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]: @@ -294636,9 +294689,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.872 0.436 200.0 +76: Time: 0.011 0.005 198.0 76: (ns/day) (hour/ns) -76: Performance: 3.370 7.122 +76: Performance: 273.427 0.088 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -294654,18 +294707,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 25 % of the run time was spent in pair search, +76: NOTE: 19 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 183.1 +76: Time: 0.002 0.001 183.4 76: (ns/day) (hour/ns) -76: Performance: 1212.954 0.020 +76: Performance: 1394.430 0.017 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (486 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (19 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: @@ -294733,9 +294786,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.171 0.086 199.8 +76: Time: 0.010 0.005 198.1 76: (ns/day) (hour/ns) -76: Performance: 17.158 1.399 +76: Performance: 283.702 0.085 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -294751,18 +294804,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 17 % of the run time was spent in pair search, +76: NOTE: 19 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 127.6 +76: Time: 0.001 0.001 184.7 76: (ns/day) (hour/ns) -76: Performance: 869.036 0.028 +76: Performance: 1940.956 0.012 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (103 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (17 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: @@ -294830,9 +294883,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.028 0.014 199.0 +76: Time: 0.010 0.005 198.1 76: (ns/day) (hour/ns) -76: Performance: 104.947 0.229 +76: Performance: 289.338 0.083 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -294848,18 +294901,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 22 % of the run time was spent in pair search, +76: NOTE: 19 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 180.2 +76: Time: 0.001 0.001 184.2 76: (ns/day) (hour/ns) -76: Performance: 1111.218 0.022 +76: Performance: 1976.450 0.012 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (30 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (17 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: @@ -294927,9 +294980,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.037 0.019 198.9 +76: Time: 0.009 0.005 197.9 76: (ns/day) (hour/ns) -76: Performance: 78.971 0.304 +76: Performance: 317.589 0.076 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -294945,18 +294998,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 15 % of the run time was spent in pair search, +76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 119.9 +76: Time: 0.001 0.001 185.3 76: (ns/day) (hour/ns) -76: Performance: 801.534 0.030 +76: Performance: 1976.450 0.012 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (281 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (16 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: @@ -295024,9 +295077,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.301 0.151 199.9 +76: Time: 0.012 0.006 199.3 76: (ns/day) (hour/ns) -76: Performance: 9.755 2.460 +76: Performance: 239.172 0.100 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -295042,15 +295095,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: +76: NOTE: 18 % of the run time was spent in pair search, +76: you might want to increase nstlist (this has no effect on accuracy) +76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.006 40.6 +76: Time: 0.001 0.001 184.0 76: (ns/day) (hour/ns) -76: Performance: 258.577 0.093 +76: Performance: 1968.241 0.012 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (195 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (18 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]: @@ -295118,9 +295174,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.598 0.299 200.0 +76: Time: 0.012 0.006 199.4 76: (ns/day) (hour/ns) -76: Performance: 4.912 4.886 +76: Performance: 240.874 0.100 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -295136,18 +295192,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 25 % of the run time was spent in pair search, +76: NOTE: 18 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 187.0 +76: Time: 0.001 0.001 185.5 76: (ns/day) (hour/ns) -76: Performance: 1475.238 0.016 +76: Performance: 2005.402 0.012 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (417 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (18 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]: @@ -295215,9 +295271,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.032 0.016 199.5 +76: Time: 0.013 0.006 199.4 76: (ns/day) (hour/ns) -76: Performance: 92.504 0.259 +76: Performance: 230.742 0.104 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -295233,15 +295289,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: +76: NOTE: 20 % of the run time was spent in pair search, +76: you might want to increase nstlist (this has no effect on accuracy) +76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.080 2.4 +76: Time: 0.001 0.001 184.7 76: (ns/day) (hour/ns) -76: Performance: 18.438 1.302 +76: Performance: 1947.090 0.012 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (183 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (18 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]: @@ -295309,9 +295368,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.111 0.056 199.8 +76: Time: 0.013 0.006 199.4 76: (ns/day) (hour/ns) -76: Performance: 26.332 0.911 +76: Performance: 227.605 0.105 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -295327,15 +295386,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: +76: NOTE: 17 % of the run time was spent in pair search, +76: you might want to increase nstlist (this has no effect on accuracy) +76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.039 4.4 +76: Time: 0.001 0.001 185.2 76: (ns/day) (hour/ns) -76: Performance: 37.653 0.637 +76: Performance: 1833.510 0.013 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (124 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (18 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: @@ -295403,9 +295465,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.373 0.187 199.9 +76: Time: 0.012 0.006 199.3 76: (ns/day) (hour/ns) -76: Performance: 7.868 3.050 +76: Performance: 246.878 0.097 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -295425,14 +295487,14 @@ 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 135.3 +76: Time: 0.001 0.001 184.4 76: (ns/day) (hour/ns) -76: Performance: 1126.663 0.021 +76: Performance: 1980.262 0.012 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (276 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (17 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: @@ -295500,9 +295562,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.146 0.073 199.9 +76: Time: 0.012 0.006 199.3 76: (ns/day) (hour/ns) -76: Performance: 20.106 1.194 +76: Performance: 242.849 0.099 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -295518,18 +295580,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 20 % of the run time was spent in pair search, +76: NOTE: 19 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 142.1 +76: Time: 0.001 0.001 185.4 76: (ns/day) (hour/ns) -76: Performance: 1185.185 0.020 +76: Performance: 1848.363 0.013 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (88 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (17 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]: @@ -295597,9 +295659,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.270 0.135 199.9 +76: Time: 0.012 0.006 199.4 76: (ns/day) (hour/ns) -76: Performance: 10.885 2.205 +76: Performance: 245.971 0.098 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -295615,18 +295677,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 24 % of the run time was spent in pair search, +76: NOTE: 19 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 184.1 +76: Time: 0.001 0.001 184.3 76: (ns/day) (hour/ns) -76: Performance: 1579.639 0.015 +76: Performance: 1955.744 0.012 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (149 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (17 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]: @@ -295694,9 +295756,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.558 0.279 200.0 +76: Time: 0.012 0.006 199.3 76: (ns/day) (hour/ns) -76: Performance: 5.268 4.556 +76: Performance: 252.711 0.095 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -295712,18 +295774,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 13 % of the run time was spent in pair search, +76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.002 193.1 +76: Time: 0.001 0.001 185.2 76: (ns/day) (hour/ns) -76: Performance: 816.838 0.029 +76: Performance: 1958.853 0.012 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (314 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (17 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]: @@ -295791,9 +295853,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.302 0.151 199.9 +76: Time: 0.012 0.006 199.3 76: (ns/day) (hour/ns) -76: Performance: 9.726 2.468 +76: Performance: 236.827 0.101 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -295809,18 +295871,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 18 % of the run time was spent in pair search, +76: NOTE: 19 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 154.7 +76: Time: 0.002 0.001 183.4 76: (ns/day) (hour/ns) -76: Performance: 1236.570 0.019 +76: Performance: 1377.593 0.017 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (180 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (19 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: @@ -295888,9 +295950,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.441 0.220 200.0 +76: Time: 0.014 0.007 199.4 76: (ns/day) (hour/ns) -76: Performance: 6.664 3.602 +76: Performance: 209.844 0.114 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -295906,18 +295968,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 21 % of the run time was spent in pair search, +76: NOTE: 19 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 183.8 +76: Time: 0.002 0.001 184.5 76: (ns/day) (hour/ns) -76: Performance: 1460.202 0.016 +76: Performance: 1384.092 0.017 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (250 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (20 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: @@ -295985,9 +296047,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.301 0.151 199.9 +76: Time: 0.012 0.006 199.3 76: (ns/day) (hour/ns) -76: Performance: 9.751 2.461 +76: Performance: 244.245 0.098 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -296003,18 +296065,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 21 % of the run time was spent in pair search, +76: NOTE: 19 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 182.9 +76: Time: 0.002 0.001 184.4 76: (ns/day) (hour/ns) -76: Performance: 1390.339 0.017 +76: Performance: 1396.643 0.017 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (267 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (19 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]: @@ -296077,9 +296139,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.118 0.059 199.8 +76: Time: 0.010 0.005 198.1 76: (ns/day) (hour/ns) -76: Performance: 24.848 0.966 +76: Performance: 290.402 0.083 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -296096,18 +296158,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 17 % of the run time was spent in pair search, +76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 158.4 +76: Time: 0.002 0.001 182.9 76: (ns/day) (hour/ns) -76: Performance: 1518.135 0.016 +76: Performance: 1396.327 0.017 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (275 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (26 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_input.mdp]: @@ -296170,9 +296232,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.080 0.040 199.7 +76: Time: 0.011 0.005 198.1 76: (ns/day) (hour/ns) -76: Performance: 36.448 0.658 +76: Performance: 276.744 0.087 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -296189,15 +296251,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: +76: NOTE: 19 % of the run time was spent in pair search, +76: you might want to increase nstlist (this has no effect on accuracy) +76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.078 2.0 +76: Time: 0.002 0.001 183.3 76: (ns/day) (hour/ns) -76: Performance: 18.750 1.280 +76: Performance: 1390.026 0.017 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (276 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (27 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_input.mdp]: @@ -296260,9 +296325,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.082 0.041 199.7 +76: Time: 0.010 0.005 198.1 76: (ns/day) (hour/ns) -76: Performance: 35.917 0.668 +76: Performance: 289.257 0.083 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -296279,18 +296344,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 15 % of the run time was spent in pair search, +76: NOTE: 19 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.002 189.3 +76: Time: 0.002 0.001 183.4 76: (ns/day) (hour/ns) -76: Performance: 933.141 0.026 +76: Performance: 1394.430 0.017 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (82 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (26 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]: @@ -296353,9 +296418,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.054 0.027 199.5 +76: Time: 0.011 0.005 198.2 76: (ns/day) (hour/ns) -76: Performance: 53.861 0.446 +76: Performance: 270.048 0.089 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -296372,18 +296437,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 12 % of the run time was spent in pair search, +76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 105.8 +76: Time: 0.002 0.001 183.3 76: (ns/day) (hour/ns) -76: Performance: 750.651 0.032 +76: Performance: 1429.041 0.017 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (60 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (26 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]: @@ -296446,9 +296511,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.146 0.073 199.8 +76: Time: 0.010 0.005 198.0 76: (ns/day) (hour/ns) -76: Performance: 20.167 1.190 +76: Performance: 303.418 0.079 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -296465,18 +296530,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 22 % of the run time was spent in pair search, +76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 184.1 +76: Time: 0.002 0.001 182.9 76: (ns/day) (hour/ns) -76: Performance: 1360.255 0.018 +76: Performance: 1373.599 0.017 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (115 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (26 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_input.mdp]: @@ -296539,9 +296604,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.227 0.113 199.9 +76: Time: 0.010 0.005 198.1 76: (ns/day) (hour/ns) -76: Performance: 12.958 1.852 +76: Performance: 290.334 0.083 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -296558,18 +296623,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 21 % of the run time was spent in pair search, +76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 184.3 +76: Time: 0.002 0.001 183.2 76: (ns/day) (hour/ns) -76: Performance: 1351.600 0.018 +76: Performance: 1403.005 0.017 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (147 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (26 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_input.mdp]: @@ -296632,9 +296697,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.053 0.027 199.6 +76: Time: 0.011 0.005 198.2 76: (ns/day) (hour/ns) -76: Performance: 54.941 0.437 +76: Performance: 270.546 0.089 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -296651,18 +296716,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 13 % of the run time was spent in pair search, +76: NOTE: 19 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 117.3 +76: Time: 0.002 0.001 183.1 76: (ns/day) (hour/ns) -76: Performance: 879.331 0.027 +76: Performance: 1416.880 0.017 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (55 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (26 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_input.mdp]: @@ -296725,9 +296790,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.221 0.111 199.9 +76: Time: 0.010 0.005 198.1 76: (ns/day) (hour/ns) -76: Performance: 13.289 1.806 +76: Performance: 294.765 0.081 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -296744,18 +296809,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 17 % of the run time was spent in pair search, +76: NOTE: 19 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 145.6 +76: Time: 0.002 0.001 183.0 76: (ns/day) (hour/ns) -76: Performance: 1098.341 0.022 +76: Performance: 1360.856 0.018 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (197 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (26 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_input.mdp]: @@ -296818,9 +296883,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.093 0.047 199.7 +76: Time: 0.010 0.005 198.2 76: (ns/day) (hour/ns) -76: Performance: 31.584 0.760 +76: Performance: 278.798 0.086 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -296837,18 +296902,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 22 % of the run time was spent in pair search, +76: NOTE: 19 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 183.8 +76: Time: 0.002 0.001 183.4 76: (ns/day) (hour/ns) -76: Performance: 1397.911 0.017 +76: Performance: 1391.910 0.017 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (70 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (26 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_input.mdp]: @@ -296911,9 +296976,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.035 0.018 199.2 +76: Time: 0.010 0.005 198.1 76: (ns/day) (hour/ns) -76: Performance: 82.679 0.290 +76: Performance: 293.613 0.082 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -296930,18 +296995,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 12 % of the run time was spent in pair search, +76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.002 153.7 +76: Time: 0.002 0.001 183.2 76: (ns/day) (hour/ns) -76: Performance: 836.015 0.029 +76: Performance: 1394.115 0.017 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (45 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (26 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_input.mdp]: @@ -297004,9 +297069,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.067 0.034 199.4 +76: Time: 0.011 0.006 198.3 76: (ns/day) (hour/ns) -76: Performance: 43.425 0.553 +76: Performance: 265.852 0.090 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -297023,21 +297088,24 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: +76: NOTE: 19 % of the run time was spent in pair search, +76: you might want to increase nstlist (this has no effect on accuracy) +76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 93.3 +76: Time: 0.002 0.001 183.1 76: (ns/day) (hour/ns) -76: Performance: 659.451 0.036 +76: Performance: 1387.521 0.017 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (59 ms) -76: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (8787 ms total) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (27 ms) +76: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (704 ms total) 76: 76: [----------] Global test environment tear-down -76: [==========] 46 tests from 3 test suites ran. (11000 ms total) +76: [==========] 46 tests from 3 test suites ran. (1831 ms total) 76: [ PASSED ] 46 tests. -76/96 Test #76: MdrunNonIntegratorTests ...................... Passed 11.24 sec +76/96 Test #76: MdrunNonIntegratorTests ...................... Passed 2.02 sec test 77 Start 77: MdrunTpiTests @@ -297075,7 +297143,7 @@ 77: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 77: 77: This run will generate roughly 0 Mb of data -77: [ OK ] Simple/TpiTest.ReproducesOutput/0 (416 ms) +77: [ OK ] Simple/TpiTest.ReproducesOutput/0 (230 ms) 77: [ RUN ] Simple/TpiTest.ReproducesOutput/1 77: Generating 1-4 interactions: fudge = 0.5 77: Number of degrees of freedom in T-Coupling group System is 1308.00 @@ -297104,7 +297172,7 @@ 77: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 77: 77: This run will generate roughly 0 Mb of data -77: [ OK ] Simple/TpiTest.ReproducesOutput/1 (237 ms) +77: [ OK ] Simple/TpiTest.ReproducesOutput/1 (215 ms) 77: [ RUN ] Simple/TpiTest.ReproducesOutput/2 77: Generating 1-4 interactions: fudge = 0.5 77: Number of degrees of freedom in T-Coupling group System is 1308.00 @@ -297133,13 +297201,13 @@ 77: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 77: 77: This run will generate roughly 0 Mb of data -77: [ OK ] Simple/TpiTest.ReproducesOutput/2 (313 ms) -77: [----------] 3 tests from Simple/TpiTest (967 ms total) +77: [ OK ] Simple/TpiTest.ReproducesOutput/2 (220 ms) +77: [----------] 3 tests from Simple/TpiTest (666 ms total) 77: 77: [----------] Global test environment tear-down -77: [==========] 3 tests from 1 test suite ran. (998 ms total) +77: [==========] 3 tests from 1 test suite ran. (681 ms total) 77: [ PASSED ] 3 tests. -77/96 Test #77: MdrunTpiTests ................................ Passed 1.20 sec +77/96 Test #77: MdrunTpiTests ................................ Passed 0.87 sec test 78 Start 78: MdrunMpiTests @@ -297149,14 +297217,16 @@ 78: [==========] Running 16 tests from 2 test suites. 78: [----------] Global test environment set-up. 78: [----------] 4 tests from MimicTest -78: [ RUN ] MimicTest.OneQuantumMol 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol_input.mdp]: 78: For a correct single-point energy evaluation with nsteps = 0, use 78: continuation = yes to avoid constraining the input coordinates. 78: -78: Setting the LD random seed to -671981619 78: Generating 1-4 interactions: fudge = 0.5 +78: Number of degrees of freedom in T-Coupling group rest is 21.00 +78: The integrator does not provide a ensemble temperature, there is no system ensemble temperature +78: [ RUN ] MimicTest.OneQuantumMol +78: Setting the LD random seed to -822345741 78: 78: Generated 10 of the 10 non-bonded parameter combinations 78: @@ -297165,8 +297235,6 @@ 78: Excluding 2 bonded neighbours molecule type 'SOL' 78: 78: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/4water.gro', all velocities are zero -78: Number of degrees of freedom in T-Coupling group rest is 21.00 -78: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 78: 78: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol_input.mdp]: 78: NVE simulation with an initial temperature of zero: will use a Verlet @@ -297199,27 +297267,30 @@ 78: Reading frame 0 time 0.000 Last frame 0 time 0.000 78: 78: NOTE: 20 % of the run time was spent in domain decomposition, -78: 14 % of the run time was spent in pair search, +78: 13 % of the run time was spent in pair search, 78: you might want to increase nstlist (this has no effect on accuracy) 78: +78: NOTE: 6 % of the run time was spent communicating energies, +78: you might want to increase some nst* mdp options +78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.001 0.000 377.8 +78: Time: 0.001 0.000 378.1 78: (ns/day) (hour/ns) -78: Performance: 253.064 0.095 +78: Performance: 218.175 0.110 78: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.OneQuantumMol (7 ms) +78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.OneQuantumMol (9 ms) 78: [ RUN ] MimicTest.AllQuantumMol 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: 78: For a correct single-point energy evaluation with nsteps = 0, use 78: continuation = yes to avoid constraining the input coordinates. 78: -78: Setting the LD random seed to -1083187377 -78: Generating 1-4 interactions: fudge = 0.5 +78: Setting the LD random seed to -419607685 78: 78: Generated 10 of the 10 non-bonded parameter combinations 78: 78: Generated 10 of the 10 1-4 parameter combinations +78: Generating 1-4 interactions: fudge = 0.5 78: 78: Excluding 2 bonded neighbours molecule type 'SOL' 78: @@ -297238,9 +297309,9 @@ 78: 78: 78: -78: There were 3 NOTEs -78: 78: This run will generate roughly 0 Mb of data +78: +78: There were 3 NOTEs 78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used @@ -297257,17 +297328,14 @@ 78: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 78: Reading frame 0 time 0.000 Last frame 0 time 0.000 78: -78: NOTE: 21 % of the run time was spent in domain decomposition, -78: 14 % of the run time was spent in pair search, +78: NOTE: 23 % of the run time was spent in domain decomposition, +78: 15 % of the run time was spent in pair search, 78: you might want to increase nstlist (this has no effect on accuracy) 78: -78: NOTE: 7 % of the run time was spent communicating energies, -78: you might want to increase some nst* mdp options -78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.001 0.000 376.6 +78: Time: 0.001 0.000 378.3 78: (ns/day) (hour/ns) -78: Performance: 312.134 0.077 +78: Performance: 255.743 0.094 78: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.AllQuantumMol (6 ms) 78: [ RUN ] MimicTest.TwoQuantumMol @@ -297276,23 +297344,23 @@ 78: For a correct single-point energy evaluation with nsteps = 0, use 78: continuation = yes to avoid constraining the input coordinates. 78: -78: Setting the LD random seed to -149601 -78: Generating 1-4 interactions: fudge = 0.5 -78: Number of degrees of freedom in T-Coupling group rest is 21.00 -78: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -78: -78: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: -78: NVE simulation with an initial temperature of zero: will use a Verlet -78: buffer of 10%. Check your energy drift! -78: +78: Setting the LD random seed to 1040037469 78: 78: Generated 10 of the 10 non-bonded parameter combinations 78: 78: Generated 10 of the 10 1-4 parameter combinations +78: Generating 1-4 interactions: fudge = 0.5 78: 78: Excluding 2 bonded neighbours molecule type 'SOL' 78: 78: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/4water.gro', all velocities are zero +78: Number of degrees of freedom in T-Coupling group rest is 21.00 +78: The integrator does not provide a ensemble temperature, there is no system ensemble temperature +78: +78: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: +78: NVE simulation with an initial temperature of zero: will use a Verlet +78: buffer of 10%. Check your energy drift! +78: 78: 78: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: 78: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -297319,29 +297387,26 @@ 78: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 78: Reading frame 0 time 0.000 Last frame 0 time 0.000 78: -78: NOTE: 20 % of the run time was spent in domain decomposition, -78: 14 % of the run time was spent in pair search, +78: NOTE: 22 % of the run time was spent in domain decomposition, +78: 15 % of the run time was spent in pair search, 78: you might want to increase nstlist (this has no effect on accuracy) 78: -78: NOTE: 8 % of the run time was spent communicating energies, -78: you might want to increase some nst* mdp options -78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.001 0.000 378.6 +78: Time: 0.001 0.000 378.3 78: (ns/day) (hour/ns) -78: Performance: 291.660 0.082 +78: Performance: 248.381 0.097 78: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.TwoQuantumMol (5 ms) +78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.TwoQuantumMol (6 ms) 78: [ RUN ] MimicTest.BondCuts 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: 78: For a correct single-point energy evaluation with nsteps = 0, use 78: continuation = yes to avoid constraining the input coordinates. 78: -78: Setting the LD random seed to -10096897 -78: Generating 1-4 interactions: fudge = 0.5 +78: Setting the LD random seed to -4204562 78: 78: Generated 2211 of the 2211 non-bonded parameter combinations +78: Generating 1-4 interactions: fudge = 0.5 78: 78: Generated 2211 of the 2211 1-4 parameter combinations 78: @@ -297364,14 +297429,14 @@ 78: 78: Note that mdrun will redetermine rlist based on the actual pair-list setup 78: -78: This run will generate roughly 0 Mb of data -78: 78: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: 78: You are using a plain Coulomb cut-off, which might produce artifacts. 78: You might want to consider using PME electrostatics. 78: 78: 78: +78: This run will generate roughly 0 Mb of data +78: 78: There were 3 NOTEs 78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -297389,23 +297454,23 @@ 78: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 78: Reading frame 0 time 0.000 Last frame 0 time 0.000 78: -78: NOTE: 16 % of the run time was spent in domain decomposition, -78: 15 % of the run time was spent in pair search, +78: NOTE: 17 % of the run time was spent in domain decomposition, +78: 14 % of the run time was spent in pair search, 78: you might want to increase nstlist (this has no effect on accuracy) 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.001 0.000 383.6 +78: Time: 0.002 0.001 385.3 78: (ns/day) (hour/ns) -78: Performance: 228.492 0.105 +78: Performance: 166.922 0.144 78: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.BondCuts (10 ms) -78: [----------] 4 tests from MimicTest (30 ms total) +78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.BondCuts (15 ms) +78: [----------] 4 tests from MimicTest (38 ms total) 78: 78: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest -78: Setting the LD random seed to -687872354 -78: Generating 1-4 interactions: fudge = 0.5 +78: Setting the LD random seed to -1347567689 78: 78: Generated 3 of the 3 non-bonded parameter combinations +78: Generating 1-4 interactions: fudge = 0.5 78: 78: Generated 3 of the 3 1-4 parameter combinations 78: @@ -297423,12 +297488,12 @@ 78: There was 1 NOTE 78: 78: This run will generate roughly 0 Mb of data -78: Setting the LD random seed to 1056751071 -78: Generating 1-4 interactions: fudge = 0.5 +78: Setting the LD random seed to 1610537403 78: 78: Generated 3 of the 3 non-bonded parameter combinations 78: 78: Generated 3 of the 3 1-4 parameter combinations +78: Generating 1-4 interactions: fudge = 0.5 78: 78: Excluding 2 bonded neighbours molecule type 'SOL' 78: @@ -297444,16 +297509,23 @@ 78: Note that mdrun will redetermine rlist based on the actual pair-list setup 78: 78: This run will generate roughly 0 Mb of data -78: Setting the LD random seed to 1559853051 -78: Generating 1-4 interactions: fudge = 0.5 +78: Setting the LD random seed to -2101281 78: 78: Generated 3 of the 3 non-bonded parameter combinations 78: 78: Generated 3 of the 3 1-4 parameter combinations +78: Generating 1-4 interactions: fudge = 0.5 78: 78: Excluding 2 bonded neighbours molecule type 'SOL' 78: 78: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc2_and_vacuum.gro', all velocities are zero +78: Number of degrees of freedom in T-Coupling group rest is 9.00 +78: The integrator does not provide a ensemble temperature, there is no system ensemble temperature +78: +78: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_input.mdp]: +78: NVE simulation with an initial temperature of zero: will use a Verlet +78: buffer of 10%. Check your energy drift! +78: 78: 78: The largest distance between excluded atoms is 0.164 nm between atom 2 and 3 78: Calculating fourier grid dimensions for X Y Z @@ -297462,13 +297534,6 @@ 78: Estimate for the relative computational load of the PME mesh part: 1.00 78: 78: This run will generate roughly 0 Mb of data -78: Number of degrees of freedom in T-Coupling group rest is 9.00 -78: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -78: -78: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_input.mdp]: -78: NVE simulation with an initial temperature of zero: will use a Verlet -78: buffer of 10%. Check your energy drift! -78: 78: 78: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_input.mdp]: 78: The optimal PME mesh load for parallel simulations is below 0.5 @@ -297478,12 +297543,12 @@ 78: 78: 78: There were 2 NOTEs -78: Setting the LD random seed to -67379715 -78: Generating 1-4 interactions: fudge = 0.5 +78: Setting the LD random seed to -70287426 78: 78: Generated 3 of the 3 non-bonded parameter combinations 78: 78: Generated 3 of the 3 1-4 parameter combinations +78: Generating 1-4 interactions: fudge = 0.5 78: 78: Excluding 2 bonded neighbours molecule type 'SOL' 78: @@ -297502,6 +297567,10 @@ 78: Calculating fourier grid dimensions for X Y Z 78: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 78: +78: Estimate for the relative computational load of the PME mesh part: 1.00 +78: +78: This run will generate roughly 0 Mb of data +78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_input.mdp]: 78: The optimal PME mesh load for parallel simulations is below 0.5 78: and for highly parallel simulations between 0.25 and 0.33, @@ -297510,10 +297579,6 @@ 78: 78: 78: There was 1 NOTE -78: -78: Estimate for the relative computational load of the PME mesh part: 1.00 -78: -78: This run will generate roughly 0 Mb of data 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_RF_No.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -297533,26 +297598,20 @@ 78: 78: 78: Dynamic load balancing report: -78: DLB was turned on during the run due to measured imbalance. -78: Average load imbalance: 14.8%. -78: The balanceable part of the MD step is 46%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 6.8%. -78: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +78: DLB was off during the run due to low measured imbalance. +78: Average load imbalance: 1.7%. +78: The balanceable part of the MD step is 53%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.9%. 78: -78: NOTE: 6.8 % of the available CPU time was lost due to load imbalance -78: in the domain decomposition. -78: You can consider manually changing the decomposition (option -dd); -78: e.g. by using fewer domains along the box dimension in which there is -78: considerable inhomogeneity in the simulated system. 78: -78: NOTE: 48 % of the run time was spent communicating energies, +78: NOTE: 40 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.084 0.021 399.0 +78: Time: 0.022 0.005 396.6 78: (ns/day) (hour/ns) -78: Performance: 86.149 0.279 -78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (32 ms) +78: Performance: 332.321 0.072 +78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (8 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (0 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme2 @@ -297575,14 +297634,14 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 48 % of the run time was spent communicating energies, +78: NOTE: 35 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.083 0.021 398.6 +78: Time: 0.012 0.003 392.0 78: (ns/day) (hour/ns) -78: Performance: 87.025 0.276 -78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (23 ms) +78: Performance: 595.566 0.040 +78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (6 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (0 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 @@ -297607,19 +297666,19 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 9.6%. -78: The balanceable part of the MD step is 8%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.8%. +78: Average load imbalance: 5.0%. +78: The balanceable part of the MD step is 10%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.5%. 78: 78: -78: NOTE: 45 % of the run time was spent communicating energies, +78: NOTE: 18 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.288 0.072 399.6 +78: Time: 0.041 0.010 398.6 78: (ns/day) (hour/ns) -78: Performance: 25.172 0.953 -78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (220 ms) +78: Performance: 174.839 0.137 +78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (158 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -297638,10 +297697,10 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.070 0.018 396.5 +78: Time: 0.036 0.009 394.3 78: (ns/day) (hour/ns) -78: Performance: 102.668 0.234 -78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (111 ms) +78: Performance: 196.052 0.122 +78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (94 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 @@ -297662,14 +297721,14 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 37 % of the run time was spent communicating energies, +78: NOTE: 13 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.118 0.030 399.1 +78: Time: 0.033 0.008 397.9 78: (ns/day) (hour/ns) -78: Performance: 61.400 0.391 -78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (43 ms) +78: Performance: 218.579 0.110 +78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (20 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -297689,16 +297748,16 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.055 0.014 397.4 +78: Time: 0.033 0.008 394.8 78: (ns/day) (hour/ns) -78: Performance: 131.030 0.183 -78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (26 ms) +78: Performance: 214.244 0.112 +78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (20 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) -78: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (460 ms total) +78: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (309 ms total) 78: 78: [----------] Global test environment tear-down -78: [==========] 16 tests from 2 test suites ran. (598 ms total) +78: [==========] 16 tests from 2 test suites ran. (431 ms total) 78: [ PASSED ] 10 tests. 78: [ SKIPPED ] 6 tests, listed below: 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 @@ -297707,7 +297766,7 @@ 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 -78/96 Test #78: MdrunMpiTests ................................ Passed 0.90 sec +78/96 Test #78: MdrunMpiTests ................................ Passed 0.71 sec test 79 Start 79: MdrunMultiSimTests @@ -297719,70 +297778,40 @@ 79: [----------] 4 tests from InNvt/MultiSimTest 79: [ RUN ] InNvt/MultiSimTest.ExitsNormally/0 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: -79: Setting the LD random seed to -1345626441 -79: Generating 1-4 interactions: fudge = 0.5 +79: Setting the LD random seed to 1558706959 79: 79: Generated 3 of the 3 non-bonded parameter combinations +79: Generating 1-4 interactions: fudge = 0.5 79: 79: Generated 3 of the 3 1-4 parameter combinations 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to -713163266 -79: -79: Velocities were taken from a Maxwell distribution at 278 K -79: Number of degrees of freedom in T-Coupling group System is 9.00 -79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +79: Setting gen_seed to -7656737 79: +79: Velocities were taken from a Maxwell distribution at 298 K 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: +79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: Setting the LD random seed to -621904897 +79: Setting the LD random seed to -781779479 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. -79: -79: -79: -79: There were 2 NOTEs -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data -79: Setting the LD random seed to -145623105 -79: Setting the LD random seed to 2147063807 -79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: -79: You have set rlist larger than the interaction cut-off, but you also have -79: verlet-buffer-tolerance > 0. Will set rlist using -79: verlet-buffer-tolerance. -79: -79: Setting the LD random seed to -1279399171 -79: Generating 1-4 interactions: fudge = 0.5 79: Generating 1-4 interactions: fudge = 0.5 -79: Generating 1-4 interactions: fudge = 0.5 -79: -79: Generated 3 of the 3 non-bonded parameter combinations -79: -79: Generated 3 of the 3 1-4 parameter combinations 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: @@ -297790,58 +297819,59 @@ 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: Generated 3 of the 3 1-4 parameter combinations +79: Generating 1-4 interactions: fudge = 0.5 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Excluding 2 bonded neighbours molecule type 'SOL' -79: +79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: -79: Setting gen_seed to -73733 -79: Setting gen_seed to -1208025938 +79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: -79: Velocities were taken from a Maxwell distribution at 268 K +79: Setting gen_seed to -1107478283 79: -79: Velocities were taken from a Maxwell distribution at 298 K +79: Setting gen_seed to -336200205 79: -79: Setting gen_seed to 1607727080 +79: Velocities were taken from a Maxwell distribution at 268 K 79: -79: Velocities were taken from a Maxwell distribution at 288 K -79: Number of degrees of freedom in T-Coupling group System is 9.00 -79: Number of degrees of freedom in T-Coupling group System is 9.00 -79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: Velocities were taken from a Maxwell distribution at 278 K 79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: This run will generate roughly 0 Mb of data 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: 79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: -79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm -79: 79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +79: This run will generate roughly 0 Mb of data 79: -79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. 79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: There were 2 NOTEs +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: This run will generate roughly 0 Mb of data +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. 79: -79: This run will generate roughly 0 Mb of data 79: -79: This run will generate roughly 0 Mb of data +79: +79: There were 2 NOTEs +79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +79: Number of degrees of freedom in T-Coupling group System is 9.00 79: 79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -297849,13 +297879,47 @@ 79: 79: 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. +79: There were 2 NOTEs +79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +79: +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: +79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: -79: There were 2 NOTEs +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data +79: Setting the LD random seed to 2088173407 +79: +79: Generated 3 of the 3 non-bonded parameter combinations +79: +79: Generated 3 of the 3 1-4 parameter combinations +79: +79: Excluding 2 bonded neighbours molecule type 'SOL' +79: +79: Setting gen_seed to -2772999 +79: +79: Velocities were taken from a Maxwell distribution at 288 K +79: +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: +79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data +79: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +79: You have set rlist larger than the interaction cut-off, but you also have +79: verlet-buffer-tolerance > 0. Will set rlist using +79: verlet-buffer-tolerance. +79: +79: Generating 1-4 interactions: fudge = 0.5 +79: Number of degrees of freedom in T-Coupling group System is 9.00 79: 79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -297864,71 +297928,66 @@ 79: 79: 79: There were 2 NOTEs -79: -79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: -79: This is simulation 0 out of 4 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: -79: -79: Using 1 MPI process -79: Using 1 OpenMP thread +79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: +79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: -79: NOTE: The number of threads is not equal to the number of (logical) cpus -79: and the -pin option is set to auto: will not pin threads to cpus. -79: This can lead to significant performance degradation. -79: Consider using -pin on (and -pinoffset in case you run multiple jobs). -79: starting mdrun 'spc2' -79: 2 steps, 0.0 ps. -79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: -79: This is simulation 2 out of 4 running as a composite GROMACS +79: This is simulation 1 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process -79: Using 1 OpenMP thread -79: -79: -79: NOTE: The number of threads is not equal to the number of (logical) cpus -79: and the -pin option is set to auto: will not pin threads to cpus. -79: This can lead to significant performance degradation. -79: Consider using -pin on (and -pinoffset in case you run multiple jobs). -79: starting mdrun 'spc2' -79: 2 steps, 0.0 ps. -79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +79: This is simulation 0 out of 4 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: +79: This is simulation 2 out of 4 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: 79: +79: Using 1 MPI process 79: This is simulation 3 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process +79: +79: Using 1 MPI process +79: Using 1 OpenMP thread +79: 79: Using 1 OpenMP thread 79: +79: Using 1 OpenMP thread Using 1 OpenMP thread +79: +79: +79: +79: 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). -79: starting mdrun 'spc2' -79: 2 steps, 0.0 ps. -79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -79: -79: This is simulation 1 out of 4 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: -79: -79: Using 1 MPI process -79: Using 1 OpenMP thread 79: +79: NOTE: The number of threads is not equal to the number of (logical) cpus +79: and the -pin option is set to auto: will not pin threads to cpus. +79: This can lead to significant performance degradation. +79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). +79: NOTE: The number of threads is not equal to the number of (logical) cpus +79: and the -pin option is set to auto: will not pin threads to cpus. +79: This can lead to significant performance degradation. +79: Consider using -pin on (and -pinoffset in case you run multiple jobs). +79: starting mdrun 'spc2' +79: 2 steps, 0.0 ps. +79: starting mdrun 'spc2' +79: 2 steps, 0.0 ps. +79: starting mdrun 'spc2' +79: 2 steps, 0.0 ps. 79: starting mdrun 'spc2' 79: 2 steps, 0.0 ps. 79: @@ -297939,7 +297998,7 @@ 79: Writing final coordinates. 79: 79: Writing final coordinates. -79: [ OK ] InNvt/MultiSimTest.ExitsNormally/0 (557 ms) +79: [ OK ] InNvt/MultiSimTest.ExitsNormally/0 (21 ms) 79: [ RUN ] InNvt/MultiSimTest.ExitsNormally/1 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: @@ -297947,39 +298006,58 @@ 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: -79: Setting the LD random seed to 1581698782 +79: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: +79: You have set rlist larger than the interaction cut-off, but you also have +79: verlet-buffer-tolerance > 0. Will set rlist using +79: verlet-buffer-tolerance. +79: +79: Setting the LD random seed to -41 +79: Setting the LD random seed to 652586459 +79: +79: Generated 3 of the 3 non-bonded parameter combinations +79: +79: Generated 3 of the 3 1-4 parameter combinations 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: 79: Generated 3 of the 3 1-4 parameter combinations 79: Generating 1-4 interactions: fudge = 0.5 +79: Generating 1-4 interactions: fudge = 0.5 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to -302589277 +79: Excluding 2 bonded neighbours molecule type 'SOL' +79: +79: Setting gen_seed to -1701487113 79: 79: Velocities were taken from a Maxwell distribution at 278 K -79: Setting the LD random seed to 1799180283 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: -79: You have set rlist larger than the interaction cut-off, but you also have -79: verlet-buffer-tolerance > 0. Will set rlist using -79: verlet-buffer-tolerance. +79: Setting gen_seed to 888979388 79: +79: Velocities were taken from a Maxwell distribution at 298 K +79: Number of degrees of freedom in T-Coupling group System is 9.00 79: Number of degrees of freedom in T-Coupling group System is 9.00 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: 79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: -79: Generated 3 of the 3 non-bonded parameter combinations +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data +79: +79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: -79: Generated 3 of the 3 1-4 parameter combinations 79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: Generating 1-4 interactions: fudge = 0.5 +79: +79: This run will generate roughly 0 Mb of data 79: 79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -297989,15 +298067,6 @@ 79: 79: There were 2 NOTEs 79: -79: Excluding 2 bonded neighbours molecule type 'SOL' -79: -79: Setting gen_seed to -810944001 -79: -79: Velocities were taken from a Maxwell distribution at 298 K -79: -79: This run will generate roughly 0 Mb of data -79: Number of degrees of freedom in T-Coupling group System is 9.00 -79: 79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. @@ -298005,16 +298074,6 @@ 79: 79: 79: There were 2 NOTEs -79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data 79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -298051,15 +298110,13 @@ 79: 79: Writing final coordinates. 79: -79: Writing final coordinates. -79: -79: NOTE: 50 % of the run time was spent communicating energies, +79: NOTE: 45 % of the run time was spent communicating energies, 79: you might want to increase some nst* mdp options 79: -79: NOTE: 50 % of the run time was spent communicating energies, +79: Writing final coordinates. +79: +79: NOTE: 45 % of the run time was spent communicating energies, 79: you might want to increase some nst* mdp options -79: [ OK ] InNvt/MultiSimTest.ExitsNormally/1 (965 ms) -79: [ RUN ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have @@ -298089,34 +298146,50 @@ 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: -79: Setting the LD random seed to -335683586 -79: Setting the LD random seed to -743596102 -79: Setting the LD random seed to -62918673 -79: Setting the LD random seed to 2128067255 +79: [ OK ] InNvt/MultiSimTest.ExitsNormally/1 (9 ms) +79: [ RUN ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0 +79: Setting the LD random seed to -147202093 +79: Setting the LD random seed to -33884178 79: Generating 1-4 interactions: fudge = 0.5 79: Generating 1-4 interactions: fudge = 0.5 79: Generating 1-4 interactions: fudge = 0.5 79: Generating 1-4 interactions: fudge = 0.5 -79: Number of degrees of freedom in T-Coupling group System is 9.00 -79: Number of degrees of freedom in T-Coupling group System is 9.00 -79: Number of degrees of freedom in T-Coupling group System is 9.00 -79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. +79: Generated 3 of the 3 non-bonded parameter combinations 79: +79: Generated 3 of the 3 1-4 parameter combinations 79: +79: Generated 3 of the 3 non-bonded parameter combinations 79: -79: There were 3 NOTEs +79: Generated 3 of the 3 1-4 parameter combinations 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. +79: Excluding 2 bonded neighbours molecule type 'SOL' 79: +79: Excluding 2 bonded neighbours molecule type 'SOL' 79: +79: Setting gen_seed to -5374185 79: -79: There were 2 NOTEs +79: Velocities were taken from a Maxwell distribution at 288 K +79: +79: Setting gen_seed to 1559232469 +79: +79: Velocities were taken from a Maxwell distribution at 298 K +79: +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: +79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +79: +79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: Number of degrees of freedom in T-Coupling group System is 9.00 79: 79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -298134,48 +298207,41 @@ 79: 79: There were 2 NOTEs 79: -79: Generated 3 of the 3 non-bonded parameter combinations +79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: -79: Generated 3 of the 3 1-4 parameter combinations +79: This run will generate roughly 0 Mb of data 79: -79: Generated 3 of the 3 non-bonded parameter combinations +79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: -79: Generated 3 of the 3 1-4 parameter combinations +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. 79: -79: Generated 3 of the 3 non-bonded parameter combinations 79: -79: Generated 3 of the 3 1-4 parameter combinations 79: -79: Generated 3 of the 3 non-bonded parameter combinations +79: There were 2 NOTEs 79: -79: Generated 3 of the 3 1-4 parameter combinations +79: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. 79: -79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Excluding 2 bonded neighbours molecule type 'SOL' +79: There were 3 NOTEs 79: -79: Setting gen_seed to -572539469 +79: This run will generate roughly 0 Mb of data +79: Setting the LD random seed to -1091659813 79: -79: Velocities were taken from a Maxwell distribution at 288 K +79: Generated 3 of the 3 non-bonded parameter combinations +79: +79: Generated 3 of the 3 1-4 parameter combinations 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to -471876885 +79: Setting gen_seed to -201329738 79: 79: Velocities were taken from a Maxwell distribution at 278 K 79: -79: Setting gen_seed to -24150497 -79: -79: Velocities were taken from a Maxwell distribution at 298 K -79: -79: Setting gen_seed to -316686594 -79: -79: Velocities were taken from a Maxwell distribution at 268 K -79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: 79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm @@ -298184,18 +298250,20 @@ 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: This run will generate roughly 0 Mb of data +79: Setting the LD random seed to 1551367613 79: -79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +79: Generated 3 of the 3 non-bonded parameter combinations 79: +79: Generated 3 of the 3 1-4 parameter combinations 79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +79: Setting gen_seed to -1095258409 79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +79: Velocities were taken from a Maxwell distribution at 268 K 79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: 79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: @@ -298204,49 +298272,41 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: -79: This run will generate roughly 0 Mb of data -79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data -79: -79: This run will generate roughly 0 Mb of data 79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: -79: This is simulation 2 out of 4 running as a composite GROMACS +79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +79: +79: This is simulation 0 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: +79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: -79: Using 1 MPI process -79: Using 1 OpenMP thread +79: This is simulation 1 out of 4 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: 79: +79: Using 1 MPI process 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: 79: This is simulation 3 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process +79: This is simulation 2 out of 4 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: +79: +79: Using 1 MPI process 79: Using 1 OpenMP thread 79: 79: -79: NOTE: The number of threads is not equal to the number of (logical) cpus -79: and the -pin option is set to auto: will not pin threads to cpus. -79: This can lead to significant performance degradation. -79: Consider using -pin on (and -pinoffset in case you run multiple jobs). -79: starting mdrun 'spc2' -79: 3 steps, 0.0 ps. -79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +79: Using 1 MPI process +79: Using 1 OpenMP thread 79: -79: This is simulation 0 out of 4 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: +79: Using 1 OpenMP thread 79: -79: Using 1 MPI process 79: Using 1 OpenMP thread 79: 79: @@ -298254,22 +298314,16 @@ 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). -79: starting mdrun 'spc2' -79: 0 steps, 0.0 ps. -79: -79: Note: The number of steps is not consistent across multi simulations, -79: but we are proceeding anyway! -79: -79: NOTE: 15 % of the run time was spent in pair search, -79: you might want to increase nstlist (this has no effect on accuracy) -79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: -79: This is simulation 1 out of 4 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: -79: -79: Using 1 MPI process -79: Using 1 OpenMP thread +79: NOTE: The number of threads is not equal to the number of (logical) cpus +79: and the -pin option is set to auto: will not pin threads to cpus. +79: This can lead to significant performance degradation. +79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: +79: NOTE: The number of threads is not equal to the number of (logical) cpus +79: and the -pin option is set to auto: will not pin threads to cpus. +79: This can lead to significant performance degradation. +79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. @@ -298280,26 +298334,31 @@ 79: 79: Note: The number of steps is not consistent across multi simulations, 79: but we are proceeding anyway! +79: starting mdrun 'spc2' +79: 0 steps, 0.0 ps. 79: -79: NOTE: The number of threads is not equal to the number of (logical) cpus -79: and the -pin option is set to auto: will not pin threads to cpus. -79: This can lead to significant performance degradation. -79: Consider using -pin on (and -pinoffset in case you run multiple jobs). +79: Note: The number of steps is not consistent across multi simulations, +79: but we are proceeding anyway! 79: starting mdrun 'spc2' 79: 2 steps, 0.0 ps. 79: 79: Note: The number of steps is not consistent across multi simulations, 79: but we are proceeding anyway! +79: starting mdrun 'spc2' +79: 3 steps, 0.0 ps. 79: 79: Note: The number of steps is not consistent across multi simulations, 79: but we are proceeding anyway! 79: +79: NOTE: 14 % of the run time was spent in pair search, +79: you might want to increase nstlist (this has no effect on accuracy) +79: 79: Writing final coordinates. 79: 79: Writing final coordinates. 79: 79: Writing final coordinates. -79: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0 (5 ms) +79: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0 (6 ms) 79: [ RUN ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/1 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: @@ -298318,8 +298377,8 @@ 79: For a correct single-point energy evaluation with nsteps = 0, use 79: continuation = yes to avoid constraining the input coordinates. 79: -79: Setting the LD random seed to -805398546 -79: Setting the LD random seed to -672242921 +79: Setting the LD random seed to 267640831 +79: Setting the LD random seed to -1108903493 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: @@ -298333,27 +298392,26 @@ 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to 999111651 -79: -79: Velocities were taken from a Maxwell distribution at 298 K -79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to -269628466 +79: Setting gen_seed to -210382850 79: 79: Velocities were taken from a Maxwell distribution at 278 K 79: +79: Setting gen_seed to -136586833 +79: +79: Velocities were taken from a Maxwell distribution at 298 K +79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: 79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: 79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data -79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: 79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: @@ -298362,24 +298420,25 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: -79: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: +79: This run will generate roughly 0 Mb of data +79: +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: 79: 79: -79: There were 3 NOTEs -79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: There were 2 NOTEs 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: +79: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: 79: 79: -79: There were 2 NOTEs +79: There were 3 NOTEs 79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -298387,16 +298446,16 @@ 79: 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: -79: This is simulation 0 out of 2 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: -79: -79: Using 2 MPI processes 79: This is simulation 1 out of 2 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 2 MPI processes 79: Using 1 OpenMP thread per MPI process 79: +79: This is simulation 0 out of 2 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: +79: +79: Using 2 MPI processes 79: Using 1 OpenMP thread per MPI process 79: 79: @@ -298421,15 +298480,15 @@ 79: but we are proceeding anyway! 79: 79: NOTE: 29 % of the run time was spent in domain decomposition, -79: 15 % of the run time was spent in pair search, +79: 14 % of the run time was spent in pair search, 79: you might want to increase nstlist (this has no effect on accuracy) 79: 79: Writing final coordinates. 79: -79: NOTE: 49 % of the run time was spent communicating energies, +79: NOTE: 45 % of the run time was spent communicating energies, 79: you might want to increase some nst* mdp options 79: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/1 (6 ms) -79: [----------] 4 tests from InNvt/MultiSimTest (1662 ms total) +79: [----------] 4 tests from InNvt/MultiSimTest (53 ms total) 79: 79: [----------] 2 tests from InNvt/MultiSimTerminationTest 79: [ RUN ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 @@ -298440,50 +298499,47 @@ 79: verlet-buffer-tolerance. 79: 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: -79: Setting the LD random seed to -113332257 -79: Setting the LD random seed to 997717247 +79: Setting the LD random seed to -1698849845 +79: Setting the LD random seed to -1248067875 79: Generating 1-4 interactions: fudge = 0.5 79: Generating 1-4 interactions: fudge = 0.5 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: +79: Generated 3 of the 3 1-4 parameter combinations +79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: 79: Generated 3 of the 3 1-4 parameter combinations 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Generated 3 of the 3 1-4 parameter combinations -79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimT -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -79: You have set rlist larger than the interaction cut-off, but you also have -79: verlet-buffer-tolerance > 0. Will set rlist using -79: verlet-buffer-tolerance. +79: Setting gen_seed to -135272453 79: -79: Generating 1-4 interactions: fudge = 0.5 -79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: Velocities were taken from a Maxwell distribution at 278 K 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. +79: Setting gen_seed to -237736149 79: +79: Velocities were taken from a Maxwell distribution at 268 K +79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: Number of degrees of freedom in T-Coupling group System is 9.00 79: +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: -79: There were 2 NOTEs +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: -79: Setting gen_seed to 1901302517 +79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: -79: Velocities were taken from a Maxwell distribution at 298 K +79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: @@ -298493,54 +298549,63 @@ 79: 79: This run will generate roughly 0 Mb of data 79: -79: Setting gen_seed to 2143272699 -79: -79: Velocities were taken from a Maxwell distribution at 268 K -79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: This run will generate roughly 0 Mb of data 79: -79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. 79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: -79: This run will generate roughly 0 Mb of data -79: Setting the LD random seed to -272666849 +79: There were 2 NOTEs 79: -79: Generated 3 of the 3 non-bonded parameter combinations +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. 79: -79: Generated 3 of the 3 1-4 parameter combinations 79: -79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to -536887449 +79: There were 2 NOTEs 79: -79: Velocities were taken from a Maxwell distribution at 288 K +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +79: You have set rlist larger than the interaction cut-off, but you also have +79: verlet-buffer-tolerance > 0. Will set rlist using +79: verlet-buffer-tolerance. 79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: -79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +79: You have set rlist larger than the interaction cut-off, but you also have +79: verlet-buffer-tolerance > 0. Will set rlist using +79: verlet-buffer-tolerance. 79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +79: Setting the LD random seed to -1395655265 +79: Setting the LD random seed to -130170997 +79: Generating 1-4 interactions: fudge = 0.5 79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: Generated 3 of the 3 non-bonded parameter combinations 79: -79: This run will generate roughly 0 Mb of data -79: Setting the LD random seed to -107754497 +79: Generated 3 of the 3 1-4 parameter combinations 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: 79: Generated 3 of the 3 1-4 parameter combinations +79: Generating 1-4 interactions: fudge = 0.5 +79: +79: Excluding 2 bonded neighbours molecule type 'SOL' 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to -36067329 +79: Setting gen_seed to 1473106622 79: -79: Velocities were taken from a Maxwell distribution at 278 K +79: Velocities were taken from a Maxwell distribution at 288 K +79: +79: Setting gen_seed to -409214981 +79: Number of degrees of freedom in T-Coupling group System is 9.00 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: +79: Velocities were taken from a Maxwell distribution at 298 K +79: 79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: 79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm @@ -298548,9 +298613,10 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: @@ -298559,22 +298625,15 @@ 79: There were 2 NOTEs 79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. -79: +79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: -79: There were 2 NOTEs -79: erminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -79: You have set rlist larger than the interaction cut-off, but you also have -79: verlet-buffer-tolerance > 0. Will set rlist using -79: verlet-buffer-tolerance. +79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: -79: Generating 1-4 interactions: fudge = 0.5 -79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: This run will generate roughly 0 Mb of data 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: @@ -298582,10 +298641,10 @@ 79: 79: There were 2 NOTEs 79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 79: 79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 @@ -298594,7 +298653,9 @@ 79: 79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 79: -79: This is simulation 0 out of 4 running as a composite GROMACS +79: This is simulation 1 out of 4 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: +79: This is simulation 2 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process @@ -298604,14 +298665,12 @@ 79: Using 1 MPI process 79: Using 1 OpenMP thread 79: -79: This is simulation 1 out of 4 running as a composite GROMACS +79: This is simulation 0 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process 79: Using 1 OpenMP thread 79: -79: This is simulation 2 out of 4 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process 79: Using 1 OpenMP thread @@ -298647,13 +298706,13 @@ 79: starting mdrun 'spc2' 79: 100 steps, 0.1 ps. 79: -79: Step 7: Run time exceeded 0.000 hours, will terminate the run within 2 steps +79: Step 8: Run time exceeded 0.000 hours, will terminate the run within 2 steps 79: -79: Step 7: Run time exceeded 0.000 hours, will terminate the run within 2 steps +79: Step 8: Run time exceeded 0.000 hours, will terminate the run within 2 steps 79: -79: Step 4: Run time exceeded 0.000 hours, will terminate the run within 2 steps +79: Step 5: Run time exceeded 0.000 hours, will terminate the run within 2 steps 79: -79: Step 4: Run time exceeded 0.000 hours, will terminate the run within 2 steps +79: Step 5: Run time exceeded 0.000 hours, will terminate the run within 2 steps 79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -298663,23 +298722,28 @@ 79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -79: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812 -79: -79: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812 +79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: 79: -79: This is simulation 3 out of 4 running as a composite GROMACS +79: This is simulation 0 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: +79: Using 1 MPI process +79: Using 1 OpenMP thread +79: +79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +79: 79: 79: This is simulation 2 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process +79: Using 1 OpenMP thread +79: 79: 79: This is simulation 1 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: @@ -298688,17 +298752,12 @@ 79: Using 1 OpenMP thread 79: 79: -79: This is simulation 0 out of 4 running as a composite GROMACS +79: This is simulation 3 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process 79: Using 1 OpenMP thread 79: -79: Using 1 MPI process -79: Using 1 OpenMP thread -79: -79: Using 1 OpenMP thread -79: 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. @@ -298709,6 +298768,8 @@ 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). +79: starting mdrun 'spc2' +79: 8 steps, 0.0 ps (continuing from step 6, 0.0 ps). 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. @@ -298720,13 +298781,12 @@ 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: starting mdrun 'spc2' -79: 10 steps, 0.0 ps (continuing from step 8, 0.0 ps). -79: starting mdrun 'spc2' -79: 7 steps, 0.0 ps (continuing from step 5, 0.0 ps). +79: 11 steps, 0.0 ps (continuing from step 9, 0.0 ps). 79: starting mdrun 'spc2' -79: 7 steps, 0.0 ps (continuing from step 5, 0.0 ps). +79: 11 steps, 0.0 ps (continuing from step 9, 0.0 ps). 79: starting mdrun 'spc2' -79: 10 steps, 0.0 ps (continuing from step 8, 0.0 ps). +79: 8 steps, 0.0 ps (continuing from step 6, 0.0 ps). +79: 79: 79: Note: The initial step is not consistent across multi simulations, 79: but we are proceeding anyway! @@ -298736,7 +298796,6 @@ 79: 79: Note: The initial step is not consistent across multi simulations, 79: but we are proceeding anyway! -79: 79: Note: The initial step is not consistent across multi simulations, 79: but we are proceeding anyway! 79: @@ -298747,16 +298806,28 @@ 79: Writing final coordinates. 79: 79: Writing final coordinates. -79: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (41 ms) -79: [ RUN ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 +79: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: +79: You have set rlist larger than the interaction cut-off, but you also have +79: verlet-buffer-tolerance > 0. Will set rlist using +79: verlet-buffer-tolerance. +79: 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: -79: Setting the LD random seed to -134225929 +79: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (15 ms) +79: [ RUN ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 +79: Setting the LD random seed to -134742033 +79: Setting the LD random seed to -1384121346 79: Generating 1-4 interactions: fudge = 0.5 +79: Generating 1-4 interactions: fudge = 0.5 +79: +79: Generated 3 of the 3 non-bonded parameter combinations +79: +79: Generated 3 of the 3 1-4 parameter combinations 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: @@ -298764,27 +298835,27 @@ 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to -429081 +79: Excluding 2 bonded neighbours molecule type 'SOL' +79: +79: Setting gen_seed to -1499468385 79: 79: Velocities were taken from a Maxwell distribution at 298 K -79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: Setting gen_seed to -1677730818 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: -79: You have set rlist larger than the interaction cut-off, but you also have -79: verlet-buffer-tolerance > 0. Will set rlist using -79: verlet-buffer-tolerance. +79: Velocities were taken from a Maxwell distribution at 278 K 79: +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. +79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: +79: This run will generate roughly 0 Mb of data 79: -79: There were 2 NOTEs -79: Setting the LD random seed to 1877827231 +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: 79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: @@ -298793,36 +298864,24 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: Generating 1-4 interactions: fudge = 0.5 79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: 79: 79: 79: There were 2 NOTEs +79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: Generated 3 of the 3 non-bonded parameter combinations -79: -79: Generated 3 of the 3 1-4 parameter combinations -79: -79: Excluding 2 bonded neighbours molecule type 'SOL' -79: -79: Setting gen_seed to 2079275703 -79: -79: Velocities were taken from a Maxwell distribution at 278 K -79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. 79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: -79: This run will generate roughly 0 Mb of data +79: There were 2 NOTEs 79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -298830,16 +298889,16 @@ 79: 79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 79: -79: This is simulation 0 out of 2 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: -79: -79: Using 2 MPI processes 79: This is simulation 1 out of 2 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 2 MPI processes 79: Using 1 OpenMP thread per MPI process 79: +79: This is simulation 0 out of 2 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: +79: +79: Using 2 MPI processes 79: Using 1 OpenMP thread per MPI process 79: 79: @@ -298864,27 +298923,27 @@ 79: 79: Dynamic load balancing report: 79: DLB was off during the run due to low measured imbalance. -79: Average load imbalance: 13.4%. +79: Average load imbalance: 25.4%. 79: The balanceable part of the MD step is 5%, load imbalance is computed from this. -79: Part of the total run time spent waiting due to load imbalance: 0.7%. +79: Part of the total run time spent waiting due to load imbalance: 1.2%. 79: 79: +79: NOTE: 41 % of the run time was spent communicating energies, +79: you might want to increase some nst* mdp options +79: 79: 79: Dynamic load balancing report: 79: DLB was off during the run due to low measured imbalance. -79: Average load imbalance: 21.0%. +79: Average load imbalance: 26.8%. 79: The balanceable part of the MD step is 5%, load imbalance is computed from this. -79: Part of the total run time spent waiting due to load imbalance: 1.1%. +79: Part of the total run time spent waiting due to load imbalance: 1.3%. 79: 79: -79: NOTE: 47 % of the run time was spent communicating energies, -79: you might want to increase some nst* mdp options -79: -79: NOTE: 47 % of the run time was spent communicating energies, +79: NOTE: 42 % of the run time was spent communicating energies, 79: you might want to increase some nst* mdp options 79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 @@ -298892,19 +298951,19 @@ 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: 79: -79: This is simulation 0 out of 2 running as a composite GROMACS +79: This is simulation 1 out of 2 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 2 MPI processes -79: Using 1 OpenMP thread per MPI process -79: 79: -79: This is simulation 1 out of 2 running as a composite GROMACS +79: This is simulation 0 out of 2 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 2 MPI processes 79: Using 1 OpenMP thread per MPI process 79: +79: Using 1 OpenMP thread per MPI process +79: 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. @@ -298922,20 +298981,20 @@ 79: 79: Writing final coordinates. 79: -79: Writing final coordinates. -79: -79: NOTE: 48 % of the run time was spent communicating energies, +79: NOTE: 47 % of the run time was spent communicating energies, 79: you might want to increase some nst* mdp options 79: -79: NOTE: 48 % of the run time was spent communicating energies, +79: Writing final coordinates. +79: +79: NOTE: 47 % of the run time was spent communicating energies, 79: you might want to increase some nst* mdp options -79: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 (34 ms) -79: [----------] 2 tests from InNvt/MultiSimTerminationTest (76 ms total) +79: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 (16 ms) +79: [----------] 2 tests from InNvt/MultiSimTerminationTest (32 ms total) 79: 79: [----------] Global test environment tear-down -79: [==========] 6 tests from 2 test suites ran. (1840 ms total) +79: [==========] 6 tests from 2 test suites ran. (167 ms total) 79: [ PASSED ] 6 tests. -79/96 Test #79: MdrunMultiSimTests ........................... Passed 2.14 sec +79/96 Test #79: MdrunMultiSimTests ........................... Passed 0.43 sec test 80 Start 80: MdrunMultiSimReplexTests @@ -298952,62 +299011,43 @@ 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: -80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: -80: You have set rlist larger than the interaction cut-off, but you also have -80: verlet-buffer-tolerance > 0. Will set rlist using -80: verlet-buffer-tolerance. -80: -80: Setting the LD random seed to -589829 -80: Setting the LD random seed to -134553608 -80: Generating 1-4 interactions: fudge = 0.5 -80: Generating 1-4 interactions: fudge = 0.5 -80: -80: Generated 3 of the 3 non-bonded parameter combinations -80: -80: Generated 3 of the 3 1-4 parameter combinations +80: Setting the LD random seed to -79233285 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: 80: Generated 3 of the 3 1-4 parameter combinations +80: Generating 1-4 interactions: fudge = 0.5 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Excluding 2 bonded neighbours molecule type 'SOL' -80: -80: Setting gen_seed to 123059425 -80: -80: Setting gen_seed to -1242050501 +80: Setting gen_seed to -1815236762 80: 80: Velocities were taken from a Maxwell distribution at 298 K -80: -80: Velocities were taken from a Maxwell distribution at 268 K -80: Number of degrees of freedom in T-Coupling group System is 9.00 80: Number of degrees of freedom in T-Coupling group System is 9.00 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +80: You have set rlist larger than the interaction cut-off, but you also have +80: verlet-buffer-tolerance > 0. Will set rlist using +80: verlet-buffer-tolerance. 80: -80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +80: You have set rlist larger than the interaction cut-off, but you also have +80: verlet-buffer-tolerance > 0. Will set rlist using +80: verlet-buffer-tolerance. 80: -80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +80: Setting the LD random seed to -1073762305 +80: Setting the LD random seed to 1711250398 80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: -80: You are using a plain Coulomb cut-off, which might produce artifacts. -80: You might want to consider using PME electrostatics. -80: -80: -80: -80: There were 2 NOTEs +80: This run will generate roughly 0 Mb of data 80: 80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -299016,52 +299056,52 @@ 80: 80: 80: There were 2 NOTEs +80: Generating 1-4 interactions: fudge = 0.5 80: -80: This run will generate roughly 0 Mb of data -80: -80: This run will generate roughly 0 Mb of data -80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: -80: You have set rlist larger than the interaction cut-off, but you also have -80: verlet-buffer-tolerance > 0. Will set rlist using -80: verlet-buffer-tolerance. -80: -80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: -80: You have set rlist larger than the interaction cut-off, but you also have -80: verlet-buffer-tolerance > 0. Will set rlist using -80: verlet-buffer-tolerance. +80: Generated 3 of the 3 non-bonded parameter combinations 80: -80: Setting the LD random seed to -298352685 -80: Generating 1-4 interactions: fudge = 0.5 -80: Generating 1-4 interactions: fudge = 0.5 -80: Number of degrees of freedom in T-Coupling group System is 9.00 -80: Number of degrees of freedom in T-Coupling group System is 9.00 -80: Setting the LD random seed to -271131777 +80: Generated 3 of the 3 1-4 parameter combinations 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: 80: Generated 3 of the 3 1-4 parameter combinations +80: Generating 1-4 interactions: fudge = 0.5 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Setting gen_seed to -1756366849 +80: Setting gen_seed to -39112801 80: 80: Velocities were taken from a Maxwell distribution at 278 K 80: -80: Generated 3 of the 3 non-bonded parameter combinations +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: -80: Generated 3 of the 3 1-4 parameter combinations +80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Setting gen_seed to 670759630 +80: Setting gen_seed to -268965905 80: 80: Velocities were taken from a Maxwell distribution at 288 K 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data +80: Setting the LD random seed to -1409446047 +80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: @@ -299069,19 +299109,32 @@ 80: 80: There were 2 NOTEs 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +80: You have set rlist larger than the interaction cut-off, but you also have +80: verlet-buffer-tolerance > 0. Will set rlist using +80: verlet-buffer-tolerance. +80: +80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: 80: 80: -80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +80: There were 2 NOTEs 80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +80: Generated 3 of the 3 non-bonded parameter combinations 80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: Generated 3 of the 3 1-4 parameter combinations +80: Generating 1-4 interactions: fudge = 0.5 80: -80: This run will generate roughly 0 Mb of data +80: Excluding 2 bonded neighbours molecule type 'SOL' +80: +80: Setting gen_seed to -1208554289 +80: +80: Velocities were taken from a Maxwell distribution at 268 K +80: Number of degrees of freedom in T-Coupling group System is 9.00 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: @@ -299091,14 +299144,20 @@ 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: -80: There were 2 NOTEs +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +80: You are using a plain Coulomb cut-off, which might produce artifacts. +80: You might want to consider using PME electrostatics. +80: +80: 80: 80: This run will generate roughly 0 Mb of data +80: +80: There were 2 NOTEs 80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 @@ -299107,20 +299166,20 @@ 80: 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: -80: This is simulation 0 out of 4 running as a composite GROMACS +80: This is simulation 2 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process -80: This is simulation 3 out of 4 running as a composite GROMACS +80: This is simulation 1 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process -80: This is simulation 1 out of 4 running as a composite GROMACS +80: This is simulation 3 out of 4 running as a composite GROMACS +80: multi-simulation job. Setup for this simulation: +80: This is simulation 0 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process -80: This is simulation 2 out of 4 running as a composite GROMACS -80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process 80: Using 1 OpenMP thread @@ -299142,11 +299201,11 @@ 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). 80: +80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). -80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. @@ -299154,11 +299213,11 @@ 80: starting mdrun 'spc2' 80: 2 steps, 0.0 ps. 80: starting mdrun 'spc2' -80: 2 steps, 0.0 ps. 80: starting mdrun 'spc2' 80: 2 steps, 0.0 ps. 80: starting mdrun 'spc2' 80: 2 steps, 0.0 ps. +80: 2 steps, 0.0 ps. 80: 80: Writing final coordinates. 80: @@ -299167,9 +299226,21 @@ 80: Writing final coordinates. 80: 80: Writing final coordinates. -80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/0 (47 ms) +80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/0 (22 ms) 80: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/1 80: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: You have set rlist larger than the interaction cut-off, but you also have +80: verlet-buffer-tolerance > 0. Will set rlist using +80: verlet-buffer-tolerance. +80: +80: +80: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: The Berendsen barostat does not generate any strictly correct ensemble, +80: and should not be used for new production simulations (in our opinion). +80: We recommend using the C-rescale barostat instead. +80: +80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using @@ -299181,66 +299252,87 @@ 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: -80: Setting the LD random seed to -138547265 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: 80: -80: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: The Berendsen barostat does not generate any strictly correct ensemble, +80: and should not be used for new production simulations (in our opinion). +80: We recommend using the C-rescale barostat instead. +80: +80: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: You have set rlist larger than the interaction cut-off, but you also have +80: verlet-buffer-tolerance > 0. Will set rlist using +80: verlet-buffer-tolerance. +80: +80: +80: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: The Berendsen barostat does not generate any strictly correct ensemble, 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: -80: Setting the LD random seed to -570436393 +80: Setting the LD random seed to -8989251 +80: Setting the LD random seed to 2146959327 +80: Setting the LD random seed to 2130164699 +80: Setting the LD random seed to -168296513 +80: 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: -80: Generated 3 of the 3 1-4 parameter combinations -80: Generating 1-4 interactions: fudge = 0.5 +80: Generated 3 of the 3 non-bonded parameter combinations 80: -80: Excluding 2 bonded neighbours molecule type 'SOL' +80: Generated 3 of the 3 1-4 parameter combinations 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: 80: Generated 3 of the 3 1-4 parameter combinations 80: Generating 1-4 interactions: fudge = 0.5 +80: Generating 1-4 interactions: fudge = 0.5 +80: Generating 1-4 interactions: fudge = 0.5 +80: Generated 3 of the 3 non-bonded parameter combinations +80: +80: Generated 3 of the 3 1-4 parameter combinations 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Setting gen_seed to -1343225896 +80: Generated 3 of the 3 1-4 parameter combinations 80: -80: Velocities were taken from a Maxwell distribution at 268 K +80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Setting gen_seed to 2080370669 +80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Velocities were taken from a Maxwell distribution at 298 K +80: Excluding 2 bonded neighbours molecule type 'SOL' +80: Generating 1-4 interactions: fudge = 0.5 80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -80: Number of degrees of freedom in T-Coupling group System is 9.00 -80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: Setting gen_seed to -1249906947 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: -80: You are using a plain Coulomb cut-off, which might produce artifacts. -80: You might want to consider using PME electrostatics. +80: Velocities were taken from a Maxwell distribution at 268 K 80: +80: Setting gen_seed to -1155530785 80: +80: Setting gen_seed to -2420481 80: -80: There were 2 NOTEs +80: Velocities were taken from a Maxwell distribution at 278 K 80: -80: There was 1 WARNING +80: Velocities were taken from a Maxwell distribution at 288 K 80: -80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +80: Setting gen_seed to -402653598 +80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: Number of degrees of freedom in T-Coupling group System is 9.00 80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +80: Velocities were taken from a Maxwell distribution at 298 K 80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: -80: This run will generate roughly 0 Mb of data +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: 80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: @@ -299248,85 +299340,52 @@ 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: -80: You are using a plain Coulomb cut-off, which might produce artifacts. -80: You might want to consider using PME electrostatics. -80: -80: +80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: -80: There were 2 NOTEs +80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: -80: There was 1 WARNING +80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: -80: You have set rlist larger than the interaction cut-off, but you also have -80: verlet-buffer-tolerance > 0. Will set rlist using -80: verlet-buffer-tolerance. -80: -80: -80: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: -80: The Berendsen barostat does not generate any strictly correct ensemble, -80: and should not be used for new production simulations (in our opinion). -80: We recommend using the C-rescale barostat instead. +80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: +80: This run will generate roughly 0 Mb of data 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: -80: You have set rlist larger than the interaction cut-off, but you also have -80: verlet-buffer-tolerance > 0. Will set rlist using -80: verlet-buffer-tolerance. +80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: -80: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: -80: The Berendsen barostat does not generate any strictly correct ensemble, -80: and should not be used for new production simulations (in our opinion). -80: We recommend using the C-rescale barostat instead. +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: -80: Setting the LD random seed to -9478338 -80: Setting the LD random seed to -273167165 +80: This run will generate roughly 0 Mb of data 80: -80: Generated 3 of the 3 non-bonded parameter combinations +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: You are using a plain Coulomb cut-off, which might produce artifacts. +80: You might want to consider using PME electrostatics. 80: -80: Generated 3 of the 3 1-4 parameter combinations 80: -80: Generated 3 of the 3 non-bonded parameter combinations 80: -80: Generated 3 of the 3 1-4 parameter combinations -80: Generating 1-4 interactions: fudge = 0.5 -80: Generating 1-4 interactions: fudge = 0.5 +80: There were 2 NOTEs 80: -80: Excluding 2 bonded neighbours molecule type 'SOL' +80: There was 1 WARNING 80: -80: Excluding 2 bonded neighbours molecule type 'SOL' +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: You are using a plain Coulomb cut-off, which might produce artifacts. +80: You might want to consider using PME electrostatics. 80: -80: Setting gen_seed to -11537026 80: -80: Velocities were taken from a Maxwell distribution at 288 K 80: -80: Setting gen_seed to 2013265727 +80: There were 2 NOTEs 80: +80: There was 1 WARNING 80: Number of degrees of freedom in T-Coupling group System is 9.00 80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -80: Velocities were taken from a Maxwell distribution at 278 K -80: -80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm -80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: This run will generate roughly 0 Mb of data -80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: 80: -80: Number of degrees of freedom in T-Coupling group System is 9.00 80: 80: There were 2 NOTEs 80: @@ -299338,21 +299397,21 @@ 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: -80: This run will generate roughly 0 Mb of data -80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: 80: 80: +80: This run will generate roughly 0 Mb of data +80: 80: There were 2 NOTEs 80: 80: There was 1 WARNING 80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: @@ -299362,22 +299421,19 @@ 80: 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: -80: This is simulation 0 out of 4 running as a composite GROMACS +80: This is simulation 1 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process -80: This is simulation 1 out of 4 running as a composite GROMACS +80: This is simulation 0 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process -80: Using 1 OpenMP thread -80: 80: This is simulation 2 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process 80: Using 1 OpenMP thread -80: 80: This is simulation 3 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: @@ -299386,6 +299442,9 @@ 80: 80: Using 1 OpenMP thread 80: +80: Using 1 OpenMP thread +80: +80: 80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. @@ -299422,15 +299481,15 @@ 80: Writing final coordinates. 80: 80: Writing final coordinates. -80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/1 (16 ms) -80: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: -80: Setting the LD random seed to -194019681 +80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/1 (10 ms) +80: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2 +80: Setting the LD random seed to -708837409 80: Generating 1-4 interactions: fudge = 0.5 80: 80: Generated 3 of the 3 non-bonded parameter combinations @@ -299439,11 +299498,19 @@ 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Setting gen_seed to -33691718 +80: Setting gen_seed to -1427121859 80: -80: Velocities were taken from a Maxwell distribution at 298 K +80: Velocities were taken from a Maxwell distribution at 278 K 80: Number of degrees of freedom in T-Coupling group System is 9.00 80: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: +80: You are using a plain Coulomb cut-off, which might produce artifacts. +80: You might want to consider using PME electrostatics. +80: +80: +80: +80: There were 2 NOTEs +80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: 80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm @@ -299454,31 +299521,23 @@ 80: 80: This run will generate roughly 0 Mb of data 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: -80: You are using a plain Coulomb cut-off, which might produce artifacts. -80: You might want to consider using PME electrostatics. -80: -80: -80: -80: There were 2 NOTEs -80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: -80: Setting the LD random seed to -143790127 +80: Setting the LD random seed to -155484593 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: 80: Generated 3 of the 3 1-4 parameter combinations -80: Generating 1-4 interactions: fudge = 0.5 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' +80: Generating 1-4 interactions: fudge = 0.5 80: -80: Setting gen_seed to -138811433 +80: Setting gen_seed to -1476501521 80: -80: Velocities were taken from a Maxwell distribution at 278 K +80: Velocities were taken from a Maxwell distribution at 298 K 80: Number of degrees of freedom in T-Coupling group System is 9.00 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -299489,27 +299548,27 @@ 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: +80: This run will generate roughly 0 Mb of data +80: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: 80: 80: 80: There were 2 NOTEs -80: -80: This run will generate roughly 0 Mb of data 80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: -80: This is simulation 0 out of 2 running as a composite GROMACS +80: This is simulation 1 out of 2 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 2 MPI processes -80: This is simulation 1 out of 2 running as a composite GROMACS +80: This is simulation 0 out of 2 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 2 MPI processes @@ -299534,44 +299593,44 @@ 80: 80: Writing final coordinates. 80: +80: Writing final coordinates. +80: 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 4.7%. -80: The balanceable part of the MD step is 10%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.5%. +80: Average load imbalance: 19.4%. +80: The balanceable part of the MD step is 7%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.4%. 80: 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 44 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: -80: Writing final coordinates. -80: 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 4.7%. -80: The balanceable part of the MD step is 10%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.5%. +80: Average load imbalance: 11.6%. +80: The balanceable part of the MD step is 7%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.8%. 80: 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 43 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options -80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2 (17 ms) +80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2 (10 ms) 80: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/3 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: 80: -80: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: +80: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: 80: The Berendsen barostat does not generate any strictly correct ensemble, 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: -80: Setting the LD random seed to -543234065 +80: Setting the LD random seed to -2115045385 80: Generating 1-4 interactions: fudge = 0.5 80: 80: Generated 3 of the 3 non-bonded parameter combinations @@ -299580,20 +299639,12 @@ 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Setting gen_seed to 490567613 +80: Setting gen_seed to -574702146 80: -80: Velocities were taken from a Maxwell distribution at 298 K +80: Velocities were taken from a Maxwell distribution at 278 K 80: Number of degrees of freedom in T-Coupling group System is 9.00 80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -80: -80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm -80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: @@ -299603,36 +299654,35 @@ 80: 80: There was 1 WARNING 80: +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +80: +80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: 80: This run will generate roughly 0 Mb of data 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: 80: -80: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: +80: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: 80: The Berendsen barostat does not generate any strictly correct ensemble, 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: -80: Setting the LD random seed to -1078987809 -80: Generating 1-4 interactions: fudge = 0.5 +80: Setting the LD random seed to 1834985455 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: -80: Generated 3 of the 3 1-4 parameter combinations -80: -80: Excluding 2 bonded neighbours molecule type 'SOL' -80: -80: Setting gen_seed to -537927726 -80: +80: Generating 1-4 interactions: fudge = 0.5 80: Number of degrees of freedom in T-Coupling group System is 9.00 -80: Velocities were taken from a Maxwell distribution at 278 K -80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: @@ -299641,6 +299691,15 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING +80: Generated 3 of the 3 1-4 parameter combinations +80: +80: Excluding 2 bonded neighbours molecule type 'SOL' +80: +80: Setting gen_seed to -1879474241 +80: +80: Velocities were taken from a Maxwell distribution at 298 K +80: +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: 80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: @@ -299650,17 +299709,17 @@ 80: 80: This run will generate roughly 0 Mb of data 80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: -80: This is simulation 0 out of 2 running as a composite GROMACS +80: This is simulation 1 out of 2 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 2 MPI processes -80: This is simulation 1 out of 2 running as a composite GROMACS +80: This is simulation 0 out of 2 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 2 MPI processes @@ -299691,181 +299750,181 @@ 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. 80: Average load imbalance: 17.6%. -80: The balanceable part of the MD step is 8%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.3%. +80: The balanceable part of the MD step is 7%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.2%. 80: 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 42 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 12.7%. +80: Average load imbalance: 2.6%. 80: The balanceable part of the MD step is 7%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.8%. +80: Part of the total run time spent waiting due to load imbalance: 0.2%. 80: 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 42 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options -80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/3 (14 ms) -80: [----------] 4 tests from WithDifferentControlVariables/ReplicaExchangeEnsembleTest (95 ms total) +80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/3 (9 ms) +80: [----------] 4 tests from WithDifferentControlVariables/ReplicaExchangeEnsembleTest (53 ms total) 80: 80: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest -80: [ RUN ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 -80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -80: You have set rlist larger than the interaction cut-off, but you also have -80: verlet-buffer-tolerance > 0. Will set rlist using -80: verlet-buffer-tolerance. -80: 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: -80: Setting the LD random seed to -1074012513 +80: Setting the LD random seed to 2143083933 +80: [ RUN ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 +80: Generating 1-4 interactions: fudge = 0.5 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: -80: Generating 1-4 interactions: fudge = 0.5 -80: Generating 1-4 interactions: fudge = 0.5 80: Generated 3 of the 3 1-4 parameter combinations 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Setting gen_seed to -1110575105 -80: -80: Velocities were taken from a Maxwell distribution at 278 K -80: Setting the LD random seed to -1135117473 -80: Setting the LD random seed to -360710209 -80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -80: You have set rlist larger than the interaction cut-off, but you also have -80: verlet-buffer-tolerance > 0. Will set rlist using -80: verlet-buffer-tolerance. -80: -80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -80: You have set rlist larger than the interaction cut-off, but you also have -80: verlet-buffer-tolerance > 0. Will set rlist using -80: verlet-buffer-tolerance. +80: Setting gen_seed to 1610481067 80: -80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: Velocities were taken from a Maxwell distribution at 288 K 80: Number of degrees of freedom in T-Coupling group System is 9.00 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -80: Setting the LD random seed to -354718273 80: -80: Generated 3 of the 3 non-bonded parameter combinations +80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: -80: Generated 3 of the 3 1-4 parameter combinations +80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: -80: Excluding 2 bonded neighbours molecule type 'SOL' +80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: -80: Setting gen_seed to -2102466 +80: This run will generate roughly 0 Mb of data 80: -80: Velocities were taken from a Maxwell distribution at 268 K +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +80: You are using a plain Coulomb cut-off, which might produce artifacts. +80: You might want to consider using PME electrostatics. 80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: -80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +80: There were 2 NOTEs 80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +80: You have set rlist larger than the interaction cut-off, but you also have +80: verlet-buffer-tolerance > 0. Will set rlist using +80: verlet-buffer-tolerance. 80: -80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +80: You have set rlist larger than the interaction cut-off, but you also have +80: verlet-buffer-tolerance > 0. Will set rlist using +80: verlet-buffer-tolerance. 80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: Setting the LD random seed to -168110173 80: -80: This run will generate roughly 0 Mb of data +80: Setting the LD random seed to -1076302419 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: 80: Generated 3 of the 3 1-4 parameter combinations +80: Generating 1-4 interactions: fudge = 0.5 +80: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +80: You have set rlist larger than the interaction cut-off, but you also have +80: verlet-buffer-tolerance > 0. Will set rlist using +80: verlet-buffer-tolerance. 80: +80: Generating 1-4 interactions: fudge = 0.5 80: Generated 3 of the 3 non-bonded parameter combinations 80: 80: Generated 3 of the 3 1-4 parameter combinations +80: Setting the LD random seed to 1878517757 80: -80: This run will generate roughly 0 Mb of data -80: Generating 1-4 interactions: fudge = 0.5 +80: Excluding 2 bonded neighbours molecule type 'SOL' +80: +80: Excluding 2 bonded neighbours molecule type 'SOL' 80: Generating 1-4 interactions: fudge = 0.5 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -80: You are using a plain Coulomb cut-off, which might produce artifacts. -80: You might want to consider using PME electrostatics. +80: Generated 3 of the 3 non-bonded parameter combinations 80: +80: Generated 3 of the 3 1-4 parameter combinations 80: +80: Setting gen_seed to -604016929 80: -80: There were 2 NOTEs +80: Velocities were taken from a Maxwell distribution at 298 K 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -80: You are using a plain Coulomb cut-off, which might produce artifacts. -80: You might want to consider using PME electrostatics. +80: Setting gen_seed to -406161412 80: +80: Excluding 2 bonded neighbours molecule type 'SOL' 80: +80: Velocities were taken from a Maxwell distribution at 268 K +80: Number of degrees of freedom in T-Coupling group System is 9.00 80: -80: There were 2 NOTEs +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: -80: Excluding 2 bonded neighbours molecule type 'SOL' +80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: -80: Excluding 2 bonded neighbours molecule type 'SOL' +80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: -80: Setting gen_seed to 1907674782 +80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: -80: Velocities were taken from a Maxwell distribution at 288 K +80: This run will generate roughly 0 Mb of data +80: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +80: You are using a plain Coulomb cut-off, which might produce artifacts. +80: You might want to consider using PME electrostatics. 80: -80: Setting gen_seed to -42042401 80: -80: Velocities were taken from a Maxwell distribution at 298 K -80: Number of degrees of freedom in T-Coupling group System is 9.00 80: Number of degrees of freedom in T-Coupling group System is 9.00 80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +80: Setting gen_seed to -271098889 80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +80: Velocities were taken from a Maxwell distribution at 278 K 80: -80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: 80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: 80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: This run will generate roughly 0 Mb of data 80: -80: This run will generate roughly 0 Mb of data +80: There were 2 NOTEs +80: Number of degrees of freedom in T-Coupling group System is 9.00 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: 80: 80: +80: This run will generate roughly 0 Mb of data +80: 80: There were 2 NOTEs 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: 80: 80: 80: There were 2 NOTEs +80: +80: This run will generate roughly 0 Mb of data 80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 80: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 80: 80: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 @@ -299874,22 +299933,23 @@ 80: 80: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 80: -80: This is simulation 2 out of 4 running as a composite GROMACS +80: This is simulation 3 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process -80: This is simulation 3 out of 4 running as a composite GROMACS +80: This is simulation 0 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process 80: Using 1 OpenMP thread -80: This is simulation 1 out of 4 running as a composite GROMACS +80: +80: This is simulation 2 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process 80: Using 1 OpenMP thread 80: -80: This is simulation 0 out of 4 running as a composite GROMACS +80: This is simulation 1 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process @@ -299898,7 +299958,6 @@ 80: Using 1 OpenMP thread 80: 80: -80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. @@ -299931,9 +299990,9 @@ 80: 80: Step 3: Run time exceeded 0.000 hours, will terminate the run within 400 steps 80: -80: Step 3: Run time exceeded 0.000 hours, will terminate the run within 400 steps +80: Step 4: Run time exceeded 0.000 hours, will terminate the run within 400 steps 80: -80: Step 3: Run time exceeded 0.000 hours, will terminate the run within 400 steps +80: Step 4: Run time exceeded 0.000 hours, will terminate the run within 400 steps 80: 80: Writing final coordinates. 80: @@ -299951,33 +300010,32 @@ 80: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 80: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 80: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -80: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812 -80: 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: -80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +80: Changing nstlist from 10 to 25, rlist from 0.738 to 0.815 +80: +80: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812 80: 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: 80: -80: This is simulation 2 out of 4 running as a composite GROMACS +80: This is simulation 3 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process 80: -80: This is simulation 3 out of 4 running as a composite GROMACS +80: This is simulation 0 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process 80: -80: This is simulation 1 out of 4 running as a composite GROMACS +80: This is simulation 2 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process 80: Using 1 OpenMP thread 80: -80: -80: This is simulation 0 out of 4 running as a composite GROMACS +80: This is simulation 1 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process @@ -299988,6 +300046,7 @@ 80: Using 1 OpenMP thread 80: 80: +80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. @@ -300023,13 +300082,13 @@ 80: Writing final coordinates. 80: 80: Writing final coordinates. -80: [ OK ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (28 ms) -80: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (30 ms total) +80: [ OK ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (50 ms) +80: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (53 ms total) 80: 80: [----------] Global test environment tear-down -80: [==========] 5 tests from 2 test suites ran. (218 ms total) +80: [==========] 5 tests from 2 test suites ran. (209 ms total) 80: [ PASSED ] 5 tests. -80/96 Test #80: MdrunMultiSimReplexTests ..................... Passed 0.49 sec +80/96 Test #80: MdrunMultiSimReplexTests ..................... Passed 0.48 sec test 81 Start 81: MdrunMultiSimReplexEquivalenceTests @@ -300047,13 +300106,13 @@ 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. @@ -300069,21 +300128,21 @@ 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations -81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 +81: Generating 1-4 interactions: fudge = 0.5 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 298 K +81: Velocities were taken from a Maxwell distribution at 268 K 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 268 K +81: Velocities were taken from a Maxwell distribution at 288 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -300096,7 +300155,7 @@ 81: 81: This run will generate roughly 0 Mb of data 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: @@ -300113,22 +300172,31 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: +81: This run will generate roughly 0 Mb of data +81: 81: There were 2 NOTEs 81: -81: This run will generate roughly 0 Mb of data +81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 288 K +81: Excluding 2 bonded neighbours molecule type 'SOL' +81: +81: Velocities were taken from a Maxwell distribution at 298 K +81: +81: Velocities were taken from a Maxwell distribution at 278 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: +81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: @@ -300138,32 +300206,23 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: This run will generate roughly 0 Mb of data -81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. -81: -81: -81: -81: There were 2 NOTEs +81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: -81: Generated 330891 of the 330891 1-4 parameter combinations +81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: -81: Excluding 2 bonded neighbours molecule type 'SOL' +81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: Velocities were taken from a Maxwell distribution at 278 K -81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: This run will generate roughly 0 Mb of data 81: -81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +81: This run will generate roughly 0 Mb of data 81: -81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. 81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: @@ -300171,12 +300230,14 @@ 81: 81: There were 2 NOTEs 81: -81: This run will generate roughly 0 Mb of data +81: There were 2 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 @@ -300186,9 +300247,8 @@ 81: This is simulation 0 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: -81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 -81: -81: This is simulation 1 out of 4 running as a composite GROMACS +81: Using 1 MPI process +81: This is simulation 2 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process @@ -300196,11 +300256,10 @@ 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process -81: This is simulation 2 out of 4 running as a composite GROMACS +81: This is simulation 1 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process -81: Using 1 MPI process 81: Using 1 OpenMP thread 81: 81: Using 1 OpenMP thread @@ -300254,16 +300313,16 @@ 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_1RanksPerSim_s (586 ms) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_1RanksPerSim_s (288 ms) 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating @@ -300271,13 +300330,13 @@ 81: system, you can probably ignore this warning. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating @@ -300285,13 +300344,13 @@ 81: system, you can probably ignore this warning. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating @@ -300299,13 +300358,13 @@ 81: system, you can probably ignore this warning. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating @@ -300313,9 +300372,9 @@ 81: system, you can probably ignore this warning. 81: 81: Generated 330891 of the 330891 non-bonded parameter combinations -81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 +81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations @@ -300323,17 +300382,27 @@ 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: +81: Generated 330891 of the 330891 1-4 parameter combinations +81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: +81: Excluding 2 bonded neighbours molecule type 'SOL' +81: +81: Velocities were taken from a Maxwell distribution at 298 K +81: 81: Velocities were taken from a Maxwell distribution at 278 K 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 288 K +81: Velocities were taken from a Maxwell distribution at 268 K +81: +81: Generated 330891 of the 330891 1-4 parameter combinations 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: +81: Excluding 2 bonded neighbours molecule type 'SOL' +81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm @@ -300341,10 +300410,9 @@ 81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: This run will generate roughly 0 Mb of data -81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: @@ -300354,20 +300422,11 @@ 81: 81: There was 1 WARNING 81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: -81: Excluding 2 bonded neighbours molecule type 'SOL' -81: -81: Velocities were taken from a Maxwell distribution at 268 K -81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: -81: Excluding 2 bonded neighbours molecule type 'SOL' +81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: -81: Velocities were taken from a Maxwell distribution at 298 K -81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: This run will generate roughly 0 Mb of data 81: -81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +81: Velocities were taken from a Maxwell distribution at 288 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: @@ -300375,17 +300434,17 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: +81: This run will generate roughly 0 Mb of data +81: 81: There were 2 NOTEs 81: 81: There was 1 WARNING -81: -81: This run will generate roughly 0 Mb of data 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -300396,6 +300455,8 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: This run will generate roughly 0 Mb of data +81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. @@ -300405,8 +300466,6 @@ 81: There were 2 NOTEs 81: 81: There was 1 WARNING -81: -81: This run will generate roughly 0 Mb of data 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -300417,7 +300476,7 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: @@ -300429,38 +300488,38 @@ 81: 81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: +81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +81: +81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +81: +81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +81: 81: This is simulation 2 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process -81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +81: This is simulation 0 out of 4 running as a composite GROMACS +81: multi-simulation job. Setup for this simulation: 81: +81: Using 1 MPI process 81: This is simulation 3 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: -81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 -81: 81: This is simulation 1 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: -81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 -81: -81: This is simulation 0 out of 4 running as a composite GROMACS -81: multi-simulation job. Setup for this simulation: -81: -81: Using 1 MPI process 81: Using 1 OpenMP thread 81: 81: Using 1 OpenMP thread @@ -300509,57 +300568,57 @@ 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s (311 ms) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s (234 ms) 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations -81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 +81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 @@ -300568,25 +300627,25 @@ 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 278 K -81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: +81: Velocities were taken from a Maxwell distribution at 278 K +81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 268 K +81: Velocities were taken from a Maxwell distribution at 298 K 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 288 K +81: Velocities were taken from a Maxwell distribution at 268 K 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 298 K +81: Velocities were taken from a Maxwell distribution at 288 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -300597,16 +300656,16 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: This run will generate roughly 0 Mb of data -81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: There were 3 NOTEs -81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: +81: This run will generate roughly 0 Mb of data 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: @@ -300616,14 +300675,14 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: This run will generate roughly 0 Mb of data +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 3 NOTEs 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: @@ -300635,22 +300694,16 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: -81: There were 3 NOTEs -81: 81: This run will generate roughly 0 Mb of data -81: Number of degrees of freedom in T-Coupling group System is 27.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. -81: 81: +81: There were 3 NOTEs +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: @@ -300660,13 +300713,19 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: This run will generate roughly 0 Mb of data +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. +81: +81: 81: 81: There were 3 NOTEs +81: +81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: @@ -300676,28 +300735,28 @@ 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: This is simulation 0 out of 4 running as a composite GROMACS +81: This is simulation 3 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process -81: Using 1 OpenMP thread -81: 81: This is simulation 2 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process -81: Using 1 OpenMP thread +81: This is simulation 0 out of 4 running as a composite GROMACS +81: multi-simulation job. Setup for this simulation: 81: +81: Using 1 MPI process 81: This is simulation 1 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: -81: This is simulation 3 out of 4 running as a composite GROMACS -81: multi-simulation job. Setup for this simulation: +81: Using 1 OpenMP thread +81: +81: Using 1 OpenMP thread 81: -81: Using 1 MPI process 81: Using 1 OpenMP thread 81: 81: @@ -300744,28 +300803,20 @@ 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s (312 ms) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s (236 ms) 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: -81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: -81: You are generating velocities so I am assuming you are equilibrating a -81: system. You are using Parrinello-Rahman pressure coupling, but this can -81: be unstable for equilibration. If your system crashes, try equilibrating -81: first with Berendsen pressure coupling. If you are not equilibrating the -81: system, you can probably ignore this warning. -81: -81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using @@ -300785,17 +300836,25 @@ 81: system, you can probably ignore this warning. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: +81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: You are generating velocities so I am assuming you are equilibrating a +81: system. You are using Parrinello-Rahman pressure coupling, but this can +81: be unstable for equilibration. If your system crashes, try equilibrating +81: first with Berendsen pressure coupling. If you are not equilibrating the +81: system, you can probably ignore this warning. +81: +81: 81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can @@ -300823,9 +300882,9 @@ 81: system, you can probably ignore this warning. 81: 81: Generated 330891 of the 330891 non-bonded parameter combinations -81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 +81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations @@ -300833,22 +300892,31 @@ 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: +81: Generated 330891 of the 330891 1-4 parameter combinations +81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 288 K +81: Excluding 2 bonded neighbours molecule type 'SOL' +81: +81: Velocities were taken from a Maxwell distribution at 278 K +81: +81: Velocities were taken from a Maxwell distribution at 298 K 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 278 K +81: Velocities were taken from a Maxwell distribution at 268 K 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 268 K +81: Velocities were taken from a Maxwell distribution at 288 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: +81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: @@ -300858,11 +300926,7 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: This run will generate roughly 0 Mb of data -81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: @@ -300872,12 +300936,15 @@ 81: 81: There was 1 WARNING 81: -81: Excluding 2 bonded neighbours molecule type 'SOL' +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. 81: -81: Velocities were taken from a Maxwell distribution at 298 K 81: -81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: +81: There were 3 NOTEs +81: +81: There was 1 WARNING 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: @@ -300887,15 +300954,7 @@ 81: 81: This run will generate roughly 0 Mb of data 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. -81: -81: -81: -81: There were 3 NOTEs -81: -81: There was 1 WARNING +81: This run will generate roughly 0 Mb of data 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -300912,11 +300971,11 @@ 81: 81: 81: +81: This run will generate roughly 0 Mb of data +81: 81: There were 3 NOTEs 81: 81: There was 1 WARNING -81: -81: This run will generate roughly 0 Mb of data 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -300927,21 +300986,21 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: +81: This run will generate roughly 0 Mb of data +81: 81: There were 3 NOTEs 81: 81: There was 1 WARNING -81: -81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: @@ -300951,28 +301010,28 @@ 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: This is simulation 2 out of 4 running as a composite GROMACS +81: This is simulation 3 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process -81: Using 1 OpenMP thread +81: This is simulation 0 out of 4 running as a composite GROMACS +81: multi-simulation job. Setup for this simulation: 81: -81: This is simulation 1 out of 4 running as a composite GROMACS +81: Using 1 MPI process +81: This is simulation 2 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: -81: This is simulation 3 out of 4 running as a composite GROMACS +81: This is simulation 1 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: -81: This is simulation 0 out of 4 running as a composite GROMACS -81: multi-simulation job. Setup for this simulation: +81: Using 1 OpenMP thread 81: -81: Using 1 MPI process 81: Using 1 OpenMP thread 81: 81: @@ -301019,7 +301078,7 @@ 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s (304 ms) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s (232 ms) 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_2RanksPerSim_s 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: @@ -301040,14 +301099,14 @@ 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: -81: Excluding 2 bonded neighbours molecule type 'SOL' -81: -81: Velocities were taken from a Maxwell distribution at 278 K -81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: +81: Excluding 2 bonded neighbours molecule type 'SOL' +81: +81: Velocities were taken from a Maxwell distribution at 278 K +81: 81: Velocities were taken from a Maxwell distribution at 298 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: @@ -301059,8 +301118,6 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: This run will generate roughly 0 Mb of data -81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. @@ -301070,6 +301127,10 @@ 81: There were 2 NOTEs 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: +81: This run will generate roughly 0 Mb of data +81: +81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. @@ -301078,8 +301139,6 @@ 81: 81: There were 2 NOTEs 81: -81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm @@ -301088,23 +301147,23 @@ 81: 81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: This is simulation 0 out of 2 running as a composite GROMACS -81: multi-simulation job. Setup for this simulation: -81: -81: Using 2 MPI processes 81: This is simulation 1 out of 2 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes -81: Using 1 OpenMP thread per MPI processUsing 1 OpenMP thread per MPI process +81: Using 1 OpenMP thread per MPI process 81: +81: This is simulation 0 out of 2 running as a composite GROMACS +81: multi-simulation job. Setup for this simulation: 81: +81: Using 2 MPI processes +81: Using 1 OpenMP thread per MPI process 81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus @@ -301128,23 +301187,23 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 1.2%. -81: The balanceable part of the MD step is 37%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.4%. +81: Average load imbalance: 1.4%. +81: The balanceable part of the MD step is 48%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.7%. 81: 81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 2.5%. -81: The balanceable part of the MD step is 45%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 1.1%. +81: Average load imbalance: 0.5%. +81: The balanceable part of the MD step is 43%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.2%. 81: 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_2RanksPerSim_s (307 ms) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_2RanksPerSim_s (223 ms) 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: @@ -301192,6 +301251,14 @@ 81: Velocities were taken from a Maxwell distribution at 298 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: +81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. @@ -301202,14 +301269,6 @@ 81: 81: There was 1 WARNING 81: -81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: 81: This run will generate roughly 0 Mb of data 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: @@ -301233,22 +301292,22 @@ 81: 81: There was 1 WARNING 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: This is simulation 1 out of 2 running as a composite GROMACS -81: multi-simulation job. Setup for this simulation: -81: -81: Using 2 MPI processes 81: This is simulation 0 out of 2 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes 81: Using 1 OpenMP thread per MPI process 81: +81: This is simulation 1 out of 2 running as a composite GROMACS +81: multi-simulation job. Setup for this simulation: +81: +81: Using 2 MPI processes 81: Using 1 OpenMP thread per MPI process 81: 81: @@ -301273,23 +301332,23 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 0.4%. -81: The balanceable part of the MD step is 35%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.2%. +81: Average load imbalance: 1.0%. +81: The balanceable part of the MD step is 44%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.4%. 81: 81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 3.5%. -81: The balanceable part of the MD step is 39%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 1.4%. +81: Average load imbalance: 0.1%. +81: The balanceable part of the MD step is 43%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.0%. 81: 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s (269 ms) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s (222 ms) 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: @@ -301322,13 +301381,13 @@ 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 278 K -81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: +81: Velocities were taken from a Maxwell distribution at 298 K +81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 298 K +81: Velocities were taken from a Maxwell distribution at 278 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -301339,15 +301398,15 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: This run will generate roughly 0 Mb of data -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: 81: There were 3 NOTEs +81: +81: This run will generate roughly 0 Mb of data 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -301360,7 +301419,7 @@ 81: 81: This run will generate roughly 0 Mb of data 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: @@ -301374,17 +301433,17 @@ 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: This is simulation 1 out of 2 running as a composite GROMACS +81: This is simulation 0 out of 2 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes -81: This is simulation 0 out of 2 running as a composite GROMACS +81: This is simulation 1 out of 2 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes -81: Using 1 OpenMP thread per MPI process +81: Using 1 OpenMP thread per MPI processUsing 1 OpenMP thread per MPI process +81: 81: -81: Using 1 OpenMP thread per MPI process 81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus @@ -301407,38 +301466,39 @@ 81: 81: 81: Dynamic load balancing report: -81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 0.6%. -81: The balanceable part of the MD step is 38%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.2%. +81: DLB was turned on during the run due to measured imbalance. +81: Average load imbalance: 5.0%. +81: The balanceable part of the MD step is 43%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 2.2%. +81: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 81: 81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 3.9%. -81: The balanceable part of the MD step is 40%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 1.5%. +81: Average load imbalance: 1.2%. +81: The balanceable part of the MD step is 44%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.5%. 81: 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s (896 ms) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s (225 ms) 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: -81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating @@ -301446,18 +301506,18 @@ 81: system, you can probably ignore this warning. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: -81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating @@ -301465,18 +301525,24 @@ 81: system, you can probably ignore this warning. 81: 81: Generated 330891 of the 330891 non-bonded parameter combinations -81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 +81: Generating 1-4 interactions: fudge = 0.5 +81: +81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: +81: Velocities were taken from a Maxwell distribution at 298 K +81: +81: Excluding 2 bonded neighbours molecule type 'SOL' +81: 81: Velocities were taken from a Maxwell distribution at 278 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: @@ -301495,13 +301561,17 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: Generated 330891 of the 330891 1-4 parameter combinations +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. 81: -81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 298 K -81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: +81: There were 3 NOTEs +81: +81: There was 1 WARNING 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: @@ -301512,33 +301582,23 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. -81: -81: -81: -81: There were 3 NOTEs -81: -81: There was 1 WARNING 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: This is simulation 1 out of 2 running as a composite GROMACS -81: multi-simulation job. Setup for this simulation: -81: -81: Using 2 MPI processes 81: This is simulation 0 out of 2 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes 81: Using 1 OpenMP thread per MPI process 81: +81: This is simulation 1 out of 2 running as a composite GROMACS +81: multi-simulation job. Setup for this simulation: +81: +81: Using 2 MPI processes 81: Using 1 OpenMP thread per MPI process 81: 81: @@ -301563,58 +301623,58 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 0.8%. -81: The balanceable part of the MD step is 38%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.3%. +81: Average load imbalance: 0.2%. +81: The balanceable part of the MD step is 45%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.1%. 81: 81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 3.7%. -81: The balanceable part of the MD step is 40%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 1.5%. +81: Average load imbalance: 1.4%. +81: The balanceable part of the MD step is 45%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.6%. 81: 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s (456 ms) -81: [----------] 8 tests from LF/ReplicaExchangeTest (3448 ms total) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s (224 ms) +81: [----------] 8 tests from LF/ReplicaExchangeTest (1889 ms total) 81: 81: [----------] 2 tests from VV/ReplicaExchangeTest 81: [ RUN ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExcha -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExcha +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: -81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +81: ngeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: -81: ngeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +81: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: Generated 330891 of the 330891 non-bonded parameter combinations -81: Generated 330891 of the 330891 non-bonded parameter combinations -81: Generating 1-4 interactions: fudge = 0.5 81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations +81: Generated 330891 of the 330891 non-bonded parameter combinations +81: Generating 1-4 interactions: fudge = 0.5 81: Generating 1-4 interactions: fudge = 0.5 81: 81: Generated 330891 of the 330891 1-4 parameter combinations @@ -301627,17 +301687,9 @@ 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 278 K +81: Velocities were taken from a Maxwell distribution at 268 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. -81: -81: -81: -81: There were 2 NOTEs -81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm @@ -301646,6 +301698,14 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. +81: +81: +81: +81: There were 2 NOTEs +81: 81: This run will generate roughly 0 Mb of data 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: @@ -301659,7 +301719,7 @@ 81: 81: This run will generate roughly 0 Mb of data 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: @@ -301671,7 +301731,7 @@ 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 268 K +81: Velocities were taken from a Maxwell distribution at 278 K 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: @@ -301688,24 +301748,16 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. -81: -81: -81: -81: There were 2 NOTEs -81: 81: This run will generate roughly 0 Mb of data -81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: 81: There were 2 NOTEs +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: @@ -301715,42 +301767,50 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. +81: +81: +81: 81: This run will generate roughly 0 Mb of data +81: +81: There were 2 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: This is simulation 1 out of 4 running as a composite GROMACS -81: multi-simulation job. Setup for this simulation: +81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: Using 1 MPI process 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: This is simulation 2 out of 4 running as a composite GROMACS +81: This is simulation 0 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process -81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +81: Using 1 OpenMP thread 81: 81: This is simulation 3 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process -81: This is simulation 0 out of 4 running as a composite GROMACS +81: Using 1 OpenMP thread +81: +81: This is simulation 2 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: -81: Using 1 OpenMP thread -81: -81: Using 1 OpenMP thread +81: This is simulation 1 out of 4 running as a composite GROMACS +81: multi-simulation job. Setup for this simulation: 81: +81: Using 1 MPI process 81: Using 1 OpenMP thread 81: 81: @@ -301797,36 +301857,36 @@ 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s (417 ms) +81: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s (273 ms) 81: [ RUN ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 -81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 +81: Generated 330891 of the 330891 non-bonded parameter combinations 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 298 K +81: Velocities were taken from a Maxwell distribution at 278 K 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 278 K +81: Velocities were taken from a Maxwell distribution at 298 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -301837,7 +301897,7 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: @@ -301848,35 +301908,35 @@ 81: This run will generate roughly 0 Mb of data 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. 81: -81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: There were 2 NOTEs 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. +81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: +81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: -81: There were 2 NOTEs +81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: This is simulation 0 out of 2 running as a composite GROMACS +81: This is simulation 1 out of 2 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes -81: This is simulation 1 out of 2 running as a composite GROMACS +81: This is simulation 0 out of 2 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes @@ -301905,31 +301965,30 @@ 81: 81: 81: Dynamic load balancing report: -81: DLB was turned on during the run due to measured imbalance. -81: Average load imbalance: 6.8%. -81: The balanceable part of the MD step is 33%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 2.2%. -81: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +81: DLB was off during the run due to low measured imbalance. +81: Average load imbalance: 1.1%. +81: The balanceable part of the MD step is 32%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.4%. 81: 81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 4.2%. -81: The balanceable part of the MD step is 27%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 1.1%. +81: Average load imbalance: 0.4%. +81: The balanceable part of the MD step is 33%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.1%. 81: 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s (267 ms) -81: [----------] 2 tests from VV/ReplicaExchangeTest (686 ms total) +81: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s (223 ms) +81: [----------] 2 tests from VV/ReplicaExchangeTest (497 ms total) 81: 81: [----------] Global test environment tear-down -81: [==========] 10 tests from 2 test suites ran. (4227 ms total) +81: [==========] 10 tests from 2 test suites ran. (2481 ms total) 81: [ PASSED ] 10 tests. -81/96 Test #81: MdrunMultiSimReplexEquivalenceTests .......... Passed 4.52 sec +81/96 Test #81: MdrunMultiSimReplexEquivalenceTests .......... Passed 2.79 sec test 82 Start 82: MdrunMpi1RankPmeTests @@ -301939,7 +301998,7 @@ 82: [==========] Running 19 tests from 1 test suite. 82: [----------] Global test environment set-up. 82: [----------] 19 tests from ReproducesEnergies/PmeTest -82: Setting the LD random seed to 2010852731 +82: Setting the LD random seed to -1644429733 82: 82: Generated 8 of the 10 non-bonded parameter combinations 82: @@ -301951,15 +302010,15 @@ 82: Number of degrees of freedom in T-Coupling group rest is 12.00 82: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 82: +82: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 +82: +82: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K +82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 82: NVE simulation: will use the initial temperature of 1046.791 K for 82: determining the Verlet buffer size 82: 82: -82: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 -82: -82: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K -82: 82: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 82: 82: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm @@ -301970,8 +302029,6 @@ 82: 82: Estimate for the relative computational load of the PME mesh part: 1.00 82: -82: This run will generate roughly 0 Mb of data -82: 82: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 82: The optimal PME mesh load for parallel simulations is below 0.5 82: and for highly parallel simulations between 0.25 and 0.33, @@ -301981,11 +302038,13 @@ 82: 82: There were 2 NOTEs 82: +82: This run will generate roughly 0 Mb of data +82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 82: For a correct single-point energy evaluation with nsteps = 0, use 82: continuation = yes to avoid constraining the input coordinates. 82: -82: Setting the LD random seed to -8473605 +82: Setting the LD random seed to 1220406235 82: 82: Generated 8 of the 10 non-bonded parameter combinations 82: @@ -301999,15 +302058,15 @@ 82: Number of degrees of freedom in T-Coupling group rest is 13.00 82: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 82: +82: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 +82: +82: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 966.268 K +82: 82: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 82: NVE simulation: will use the initial temperature of 966.268 K for 82: determining the Verlet buffer size 82: 82: -82: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 -82: -82: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 966.268 K -82: 82: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 82: 82: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm @@ -302046,11 +302105,11 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.038 0.019 199.4 +82: Time: 0.021 0.011 199.3 82: (ns/day) (hour/ns) -82: Performance: 96.243 0.249 +82: Performance: 168.228 0.143 82: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_cpu.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (160 ms) +82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (151 ms) 82: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -302069,11 +302128,11 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.036 0.018 199.3 +82: Time: 0.017 0.008 199.1 82: (ns/day) (hour/ns) -82: Performance: 99.972 0.240 +82: Performance: 213.876 0.112 82: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_auto.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (26 ms) +82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (12 ms) 82: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu 82: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 82: Test is being skipped because: @@ -302114,11 +302173,11 @@ 82: 0 steps, 0.0 ps. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.004 0.002 195.0 +82: Time: 0.003 0.001 193.7 82: (ns/day) (hour/ns) -82: Performance: 40.750 0.589 +82: Performance: 61.736 0.389 82: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_0__pme_cpu.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (522 ms) +82: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (510 ms) 82: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu 82: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 82: Test is being skipped because: @@ -302216,11 +302275,11 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.037 0.018 199.4 +82: Time: 0.019 0.010 198.7 82: (ns/day) (hour/ns) -82: Performance: 98.518 0.244 +82: Performance: 189.420 0.127 82: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__tunepme__npme_0__pme_cpu.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (25 ms) +82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (15 ms) 82: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 82: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 82: Test is being skipped because: @@ -302237,10 +302296,10 @@ 82: Non-GPU build of GROMACS. 82: 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) -82: [----------] 19 tests from ReproducesEnergies/PmeTest (737 ms total) +82: [----------] 19 tests from ReproducesEnergies/PmeTest (693 ms total) 82: 82: [----------] Global test environment tear-down -82: [==========] 19 tests from 1 test suite ran. (803 ms total) +82: [==========] 19 tests from 1 test suite ran. (717 ms total) 82: [ PASSED ] 4 tests. 82: [ SKIPPED ] 15 tests, listed below: 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu @@ -302258,7 +302317,7 @@ 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu -82/96 Test #82: MdrunMpi1RankPmeTests ........................ Passed 1.10 sec +82/96 Test #82: MdrunMpi1RankPmeTests ........................ Passed 0.98 sec test 83 Start 83: MdrunMpi2RankPmeTests @@ -302268,7 +302327,7 @@ 83: [==========] Running 19 tests from 1 test suite. 83: [----------] Global test environment set-up. 83: [----------] 19 tests from ReproducesEnergies/PmeTest -83: Setting the LD random seed to -344994313 +83: Setting the LD random seed to -679294018 83: 83: Generated 8 of the 10 non-bonded parameter combinations 83: @@ -302282,11 +302341,11 @@ 83: 83: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 83: -83: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: +83: eTest_input.mdp]: 83: NVE simulation: will use the initial temperature of 1046.791 K for 83: determining the Verlet buffer size 83: -83: +83: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_Pm 83: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K 83: 83: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm @@ -302314,7 +302373,7 @@ 83: For a correct single-point energy evaluation with nsteps = 0, use 83: continuation = yes to avoid constraining the input coordinates. 83: -83: Setting the LD random seed to -42225873 +83: Setting the LD random seed to -1377170 83: 83: Generated 8 of the 10 non-bonded parameter combinations 83: @@ -302330,13 +302389,13 @@ 83: 83: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 83: -83: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 966.268 K -83: 83: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 83: NVE simulation: will use the initial temperature of 966.268 K for 83: determining the Verlet buffer size 83: 83: +83: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 966.268 K +83: 83: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 83: 83: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm @@ -302347,8 +302406,6 @@ 83: 83: Estimate for the relative computational load of the PME mesh part: 1.00 83: -83: This run will generate roughly 0 Mb of data -83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 83: The optimal PME mesh load for parallel simulations is below 0.5 83: and for highly parallel simulations between 0.25 and 0.33, @@ -302356,6 +302413,8 @@ 83: 83: 83: +83: This run will generate roughly 0 Mb of data +83: 83: There were 3 NOTEs 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -302377,20 +302436,20 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 4.4%. -83: The balanceable part of the MD step is 8%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.3%. +83: Average load imbalance: 1.6%. +83: The balanceable part of the MD step is 13%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.2%. 83: 83: -83: NOTE: 31 % of the run time was spent communicating energies, +83: NOTE: 20 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.086 0.022 398.6 +83: Time: 0.046 0.012 397.9 83: (ns/day) (hour/ns) -83: Performance: 83.941 0.286 +83: Performance: 155.776 0.154 83: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_cpu.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (177 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (164 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -302411,20 +302470,20 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 5.7%. -83: The balanceable part of the MD step is 9%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.5%. +83: Average load imbalance: 1.0%. +83: The balanceable part of the MD step is 12%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.1%. 83: 83: -83: NOTE: 32 % of the run time was spent communicating energies, +83: NOTE: 14 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.080 0.020 398.4 +83: Time: 0.037 0.009 397.6 83: (ns/day) (hour/ns) -83: Performance: 90.443 0.265 +83: Performance: 192.901 0.124 83: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_auto.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (26 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (14 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_gpu @@ -302447,11 +302506,11 @@ 83: 0 steps, 0.0 ps. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.010 0.003 279.0 +83: Time: 0.005 0.001 380.2 83: (ns/day) (hour/ns) -83: Performance: 25.095 0.956 +83: Performance: 68.029 0.353 83: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_0__pme_cpu.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (764 ms) +83: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (489 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_gpu @@ -302474,11 +302533,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.074 0.019 396.2 +83: Time: 0.043 0.011 396.5 83: (ns/day) (hour/ns) -83: Performance: 96.937 0.248 +83: Performance: 167.815 0.143 83: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_1__pme_cpu.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu (115 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu (84 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -302497,11 +302556,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.220 0.055 397.9 +83: Time: 0.037 0.009 396.4 83: (ns/day) (hour/ns) -83: Performance: 32.801 0.732 +83: Performance: 196.320 0.122 83: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_1__pme_auto.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto (62 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto (14 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_cpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_cpu (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_gpu @@ -302524,11 +302583,11 @@ 83: 0 steps, 0.0 ps. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.010 0.003 359.9 +83: Time: 0.007 0.002 349.3 83: (ns/day) (hour/ns) -83: Performance: 31.342 0.766 +83: Performance: 45.959 0.522 83: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_1__pme_cpu.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu (415 ms) +83: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu (316 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_cpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_cpu (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu @@ -302553,28 +302612,28 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 10.4%. -83: The balanceable part of the MD step is 9%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.9%. +83: Average load imbalance: 2.1%. +83: The balanceable part of the MD step is 12%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.3%. 83: 83: -83: NOTE: 26 % of the run time was spent communicating energies, +83: NOTE: 18 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.066 0.017 398.0 +83: Time: 0.043 0.011 396.8 83: (ns/day) (hour/ns) -83: Performance: 109.869 0.218 +83: Performance: 169.286 0.142 83: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__tunepme__npme_0__pme_cpu.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (23 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (16 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) -83: [----------] 19 tests from ReproducesEnergies/PmeTest (1588 ms total) +83: [----------] 19 tests from ReproducesEnergies/PmeTest (1102 ms total) 83: 83: [----------] Global test environment tear-down -83: [==========] 19 tests from 1 test suite ran. (1641 ms total) +83: [==========] 19 tests from 1 test suite ran. (1135 ms total) 83: [ PASSED ] 7 tests. 83: [ SKIPPED ] 12 tests, listed below: 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu @@ -302589,7 +302648,7 @@ 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu -83/96 Test #83: MdrunMpi2RankPmeTests ........................ Passed 1.94 sec +83/96 Test #83: MdrunMpi2RankPmeTests ........................ Passed 1.40 sec test 84 Start 84: MdrunCoordinationBasicTests1Rank @@ -302622,8 +302681,6 @@ 84: determining the Verlet buffer size 84: 84: -84: There were 3 NOTEs -84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -302633,6 +302690,8 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data +84: +84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used @@ -302647,9 +302706,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.012 0.012 99.5 +84: Time: 0.005 0.005 99.5 84: (ns/day) (hour/ns) -84: Performance: 126.112 0.190 +84: Performance: 268.085 0.090 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -302672,8 +302731,6 @@ 84: determining the Verlet buffer size 84: 84: -84: There were 3 NOTEs -84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -302683,6 +302740,8 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data +84: +84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used @@ -302697,9 +302756,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.0 +84: Time: 0.003 0.003 99.0 84: (ns/day) (hour/ns) -84: Performance: 284.383 0.084 +84: Performance: 568.425 0.042 84: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -302762,9 +302821,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.0 +84: Time: 0.003 0.003 99.1 84: (ns/day) (hour/ns) -84: Performance: 158.167 0.152 +84: Performance: 533.339 0.045 84: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -302823,9 +302882,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.012 0.012 98.9 +84: Time: 0.003 0.003 99.1 84: (ns/day) (hour/ns) -84: Performance: 123.094 0.195 +84: Performance: 451.425 0.053 84: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: @@ -302844,6 +302903,12 @@ 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +84: Number of degrees of freedom in T-Coupling group System is 33.00 +84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +84: NVE simulation: will use the initial temperature of 68.810 K for +84: determining the Verlet buffer size +84: 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: @@ -302854,12 +302919,6 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Number of degrees of freedom in T-Coupling group System is 33.00 -84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -84: NVE simulation: will use the initial temperature of 68.810 K for -84: determining the Verlet buffer size -84: 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: COM removal frequency is set to (1). @@ -302884,9 +302943,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.015 0.015 99.4 +84: Time: 0.004 0.004 99.2 84: (ns/day) (hour/ns) -84: Performance: 98.647 0.243 +84: Performance: 407.097 0.059 84: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: @@ -302905,6 +302964,12 @@ 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +84: Number of degrees of freedom in T-Coupling group System is 33.00 +84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +84: NVE simulation: will use the initial temperature of 68.810 K for +84: determining the Verlet buffer size +84: 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: @@ -302915,12 +302980,6 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Number of degrees of freedom in T-Coupling group System is 33.00 -84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -84: NVE simulation: will use the initial temperature of 68.810 K for -84: determining the Verlet buffer size -84: 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: COM removal frequency is set to (1). @@ -302945,18 +303004,18 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.010 0.010 99.4 +84: Time: 0.003 0.003 98.5 84: (ns/day) (hour/ns) -84: Performance: 145.896 0.165 +84: Performance: 473.928 0.051 84: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -84: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (107 ms) -84: [----------] 1 test from BasicPropagators/PeriodicActionsTest (107 ms total) +84: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (47 ms) +84: [----------] 1 test from BasicPropagators/PeriodicActionsTest (47 ms total) 84: 84: [----------] Global test environment tear-down -84: [==========] 1 test from 1 test suite ran. (149 ms total) +84: [==========] 1 test from 1 test suite ran. (64 ms total) 84: [ PASSED ] 1 test. -84/96 Test #84: MdrunCoordinationBasicTests1Rank ............. Passed 0.45 sec +84/96 Test #84: MdrunCoordinationBasicTests1Rank ............. Passed 0.32 sec test 85 Start 85: MdrunCoordinationBasicTests2Ranks @@ -303019,18 +303078,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.2%. -85: The balanceable part of the MD step is 56%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.2%. +85: Average load imbalance: 0.2%. +85: The balanceable part of the MD step is 58%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.1%. 85: 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 42 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.025 0.012 198.6 +85: Time: 0.014 0.007 198.2 85: (ns/day) (hour/ns) -85: Performance: 118.622 0.202 +85: Performance: 209.160 0.115 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -303042,11 +303101,11 @@ 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: 85: Generated 1 of the 1 non-bonded parameter combinations -85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for @@ -303082,25 +303141,24 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 7.9%. -85: The balanceable part of the MD step is 49%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 3.9%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 0.4%. +85: The balanceable part of the MD step is 56%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.2%. 85: 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 39 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.027 0.014 199.2 +85: Time: 0.008 0.004 196.4 85: (ns/day) (hour/ns) -85: Performance: 107.616 0.223 +85: Performance: 378.636 0.063 85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Last energy frame read 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +85: Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -303115,6 +303173,11 @@ 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: +85: Generated 1 of the 1 non-bonded parameter combinations +85: +85: Excluding 1 bonded neighbours molecule type 'Argon' +85: +85: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -303131,11 +303194,6 @@ 85: 85: 85: There were 5 NOTEs -85: Generated 1 of the 1 non-bonded parameter combinations -85: -85: Excluding 1 bonded neighbours molecule type 'Argon' -85: -85: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: @@ -303165,23 +303223,23 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.8%. -85: The balanceable part of the MD step is 42%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.8%. +85: Average load imbalance: 0.6%. +85: The balanceable part of the MD step is 53%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.3%. 85: 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 40 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: +85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.005 198.1 +85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicAct Time: 0.007 0.003 196.3 85: (ns/day) (hour/ns) -85: Performance: 274.322 0.087 -85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 12 time 0.012 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +85: Performance: 428.176 0.056 +85: ionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +85: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -303243,17 +303301,17 @@ 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 0.8%. -85: The balanceable part of the MD step is 49%, load imbalance is computed from this. +85: The balanceable part of the MD step is 46%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 0.4%. 85: 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 41 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.030 0.015 199.3 +85: Time: 0.008 0.004 196.4 85: (ns/day) (hour/ns) -85: Performance: 96.995 0.247 +85: Performance: 346.705 0.069 85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file @@ -303269,11 +303327,6 @@ 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: -85: Generated 1 of the 1 non-bonded parameter combinations -85: -85: Excluding 1 bonded neighbours molecule type 'Argon' -85: -85: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -303281,16 +303334,6 @@ 85: determining the Verlet buffer size 85: 85: -85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -85: -85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -85: -85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -85: -85: Note that mdrun will redetermine rlist based on the actual pair-list setup -85: -85: This run will generate roughly 0 Mb of data -85: 85: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: COM removal frequency is set to (1). 85: Other settings require a global communication frequency of 100. @@ -303300,6 +303343,21 @@ 85: 85: 85: There were 4 NOTEs +85: Generated 1 of the 1 non-bonded parameter combinations +85: +85: Excluding 1 bonded neighbours molecule type 'Argon' +85: +85: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +85: +85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +85: +85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +85: +85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +85: +85: Note that mdrun will redetermine rlist based on the actual pair-list setup +85: +85: This run will generate roughly 0 Mb of data 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used @@ -303319,18 +303377,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.8%. -85: The balanceable part of the MD step is 45%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.4%. +85: Average load imbalance: 0.7%. +85: The balanceable part of the MD step is 49%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.3%. 85: 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 42 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.024 0.012 199.3 +85: Time: 0.008 0.004 196.3 85: (ns/day) (hour/ns) -85: Performance: 123.871 0.194 +85: Performance: 347.919 0.069 85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file @@ -303396,29 +303454,29 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.4%. -85: The balanceable part of the MD step is 45%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.6%. +85: Average load imbalance: 0.6%. +85: The balanceable part of the MD step is 48%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.3%. 85: 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 41 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.019 0.010 198.6 +85: Time: 0.008 0.004 196.4 85: (ns/day) (hour/ns) -85: Performance: 153.256 0.157 -85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActOpened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +85: Performance: 368.446 0.065 +85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -85: ionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -85: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (117 ms) -85: [----------] 1 test from BasicPropagators/PeriodicActionsTest (117 ms total) +85: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (66 ms) +85: [----------] 1 test from BasicPropagators/PeriodicActionsTest (66 ms total) 85: 85: [----------] Global test environment tear-down -85: [==========] 1 test from 1 test suite ran. (162 ms total) +85: [==========] 1 test from 1 test suite ran. (93 ms total) 85: [ PASSED ] 1 test. -85/96 Test #85: MdrunCoordinationBasicTests2Ranks ............ Passed 0.45 sec +85/96 Test #85: MdrunCoordinationBasicTests2Ranks ............ Passed 0.36 sec test 86 Start 86: MdrunCoordinationCouplingTests1Rank @@ -303476,9 +303534,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.054 0.054 99.9 +86: Time: 0.006 0.006 99.5 86: (ns/day) (hour/ns) -86: Performance: 27.350 0.878 +86: Performance: 244.604 0.098 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -303526,9 +303584,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.2 +86: Time: 0.003 0.003 98.8 86: (ns/day) (hour/ns) -86: Performance: 219.841 0.109 +86: Performance: 467.739 0.051 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -303553,16 +303611,6 @@ 86: determining the Verlet buffer size 86: 86: -86: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -86: COM removal frequency is set to (5). -86: Other settings require a global communication frequency of 4. -86: Note that this will require additional global communication steps, -86: which will reduce performance when using multiple ranks. -86: Consider setting nstcomm to a multiple of 4. -86: -86: -86: There were 4 NOTEs -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -303572,6 +303620,16 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +86: COM removal frequency is set to (5). +86: Other settings require a global communication frequency of 4. +86: Note that this will require additional global communication steps, +86: which will reduce performance when using multiple ranks. +86: Consider setting nstcomm to a multiple of 4. +86: +86: +86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -303586,9 +303644,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.6 +86: Time: 0.002 0.002 98.9 86: (ns/day) (hour/ns) -86: Performance: 118.756 0.202 +86: Performance: 607.554 0.040 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -303614,16 +303672,6 @@ 86: determining the Verlet buffer size 86: 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 100. @@ -303633,6 +303681,16 @@ 86: 86: 86: There were 4 NOTEs +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -303647,9 +303705,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.3 +86: Time: 0.003 0.003 99.2 86: (ns/day) (hour/ns) -86: Performance: 228.560 0.105 +86: Performance: 445.323 0.054 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: @@ -303708,9 +303766,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.6 +86: Time: 0.003 0.003 99.2 86: (ns/day) (hour/ns) -86: Performance: 127.012 0.189 +86: Performance: 436.148 0.055 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: @@ -303744,8 +303802,6 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 100. @@ -303755,6 +303811,8 @@ 86: 86: 86: There were 4 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -303769,12 +303827,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.013 99.5 +86: Time: 0.004 0.004 99.4 86: (ns/day) (hour/ns) -86: Performance: 111.367 0.216 +86: Performance: 333.347 0.072 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (169 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (48 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -303804,10 +303862,6 @@ 86: determining the Verlet buffer size 86: 86: -86: There were 3 NOTEs -86: -86: There was 1 WARNING -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -303817,6 +303871,10 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 3 NOTEs +86: +86: There was 1 WARNING 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -303831,9 +303889,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.3 +86: Time: 0.004 0.004 99.2 86: (ns/day) (hour/ns) -86: Performance: 189.103 0.127 +86: Performance: 374.664 0.064 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -303862,10 +303920,6 @@ 86: determining the Verlet buffer size 86: 86: -86: There were 3 NOTEs -86: -86: There was 1 WARNING -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -303875,6 +303929,10 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 3 NOTEs +86: +86: There was 1 WARNING 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -303889,9 +303947,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.3 +86: Time: 0.003 0.003 98.9 86: (ns/day) (hour/ns) -86: Performance: 219.402 0.109 +86: Performance: 570.267 0.042 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -303949,9 +304007,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 99.6 +86: Time: 0.003 0.003 98.5 86: (ns/day) (hour/ns) -86: Performance: 143.400 0.167 +86: Performance: 508.048 0.047 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -303972,6 +304030,8 @@ 86: We recommend using the C-rescale barostat instead. 86: 86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -303982,18 +304042,6 @@ 86: There were 3 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -86: Can not increase nstlist because an NVE ensemble is used -86: Using 1 MPI process -86: Using 1 OpenMP thread -86: -86: -86: NOTE: Thread affinity was not set. -86: starting mdrun 'Argon' -86: 16 steps, 0.0 ps. -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: @@ -304006,13 +304054,23 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +86: Can not increase nstlist because an NVE ensemble is used +86: Using 1 MPI process +86: Using 1 OpenMP thread +86: +86: +86: NOTE: Thread affinity was not set. +86: starting mdrun 'Argon' +86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.4 +86: Time: 0.004 0.004 98.2 86: (ns/day) (hour/ns) -86: Performance: 118.786 0.202 +86: Performance: 391.671 0.061 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: @@ -304037,12 +304095,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -304053,6 +304105,12 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size +86: 86: 86: There were 3 NOTEs 86: @@ -304071,9 +304129,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 99.4 +86: Time: 0.004 0.004 98.7 86: (ns/day) (hour/ns) -86: Performance: 147.683 0.163 +86: Performance: 408.473 0.059 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: @@ -304098,12 +304156,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -304114,6 +304166,12 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size +86: 86: 86: There were 3 NOTEs 86: @@ -304132,12 +304190,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.6 +86: Time: 0.004 0.004 98.7 86: (ns/day) (hour/ns) -86: Performance: 123.348 0.195 +86: Performance: 412.660 0.058 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (98 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (48 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -304161,6 +304219,8 @@ 86: determining the Verlet buffer size 86: 86: +86: There were 3 NOTEs +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -304170,8 +304230,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -304186,9 +304244,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 99.6 +86: Time: 0.004 0.004 98.8 86: (ns/day) (hour/ns) -86: Performance: 142.264 0.169 +86: Performance: 373.981 0.064 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -304204,12 +304262,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -304219,9 +304271,15 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: There were 3 NOTEs -86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size +86: +86: +86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -304236,9 +304294,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.5 +86: Time: 0.003 0.003 98.0 86: (ns/day) (hour/ns) -86: Performance: 137.569 0.174 +86: Performance: 500.332 0.048 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -304263,6 +304321,8 @@ 86: determining the Verlet buffer size 86: 86: +86: There were 3 NOTEs +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -304272,8 +304332,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -304288,9 +304346,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.1 +86: Time: 0.003 0.003 98.2 86: (ns/day) (hour/ns) -86: Performance: 215.858 0.111 +86: Performance: 471.931 0.051 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -304309,14 +304367,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: -86: -86: There were 3 NOTEs 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -304327,6 +304377,14 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size +86: +86: +86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -304341,9 +304399,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.1 +86: Time: 0.004 0.004 98.2 86: (ns/day) (hour/ns) -86: Performance: 135.460 0.177 +86: Performance: 372.241 0.064 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: @@ -304362,12 +304420,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -304378,6 +304430,12 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size +86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -304394,9 +304452,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.2 +86: Time: 0.004 0.004 98.0 86: (ns/day) (hour/ns) -86: Performance: 159.473 0.150 +86: Performance: 361.092 0.066 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: @@ -304422,8 +304480,6 @@ 86: determining the Verlet buffer size 86: 86: -86: There were 3 NOTEs -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -304433,6 +304489,8 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -304447,12 +304505,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.4 +86: Time: 0.004 0.004 99.2 86: (ns/day) (hour/ns) -86: Performance: 193.742 0.124 +86: Performance: 354.505 0.068 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (97 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (52 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -304469,8 +304527,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -304478,6 +304534,10 @@ 86: determining the Verlet buffer size 86: 86: +86: There were 3 NOTEs +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -304485,8 +304545,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -304501,9 +304559,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.012 99.5 +86: Time: 0.004 0.004 98.9 86: (ns/day) (hour/ns) -86: Performance: 127.689 0.188 +86: Performance: 327.169 0.073 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -304526,6 +304584,8 @@ 86: determining the Verlet buffer size 86: 86: +86: There were 3 NOTEs +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -304535,8 +304595,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -304551,9 +304609,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.6 +86: Time: 0.003 0.003 98.3 86: (ns/day) (hour/ns) -86: Performance: 168.585 0.142 +86: Performance: 455.429 0.053 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -304571,8 +304629,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -304580,6 +304636,8 @@ 86: determining the Verlet buffer size 86: 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -304603,9 +304661,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.5 +86: Time: 0.003 0.003 98.9 86: (ns/day) (hour/ns) -86: Performance: 211.799 0.113 +86: Performance: 565.503 0.042 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -304656,9 +304714,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.5 +86: Time: 0.004 0.004 98.8 86: (ns/day) (hour/ns) -86: Performance: 180.266 0.133 +86: Performance: 407.097 0.059 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: @@ -304684,6 +304742,8 @@ 86: determining the Verlet buffer size 86: 86: +86: There were 3 NOTEs +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -304693,8 +304753,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -304709,9 +304767,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.5 +86: Time: 0.004 0.004 99.2 86: (ns/day) (hour/ns) -86: Performance: 133.277 0.180 +86: Performance: 390.257 0.061 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: @@ -304730,12 +304788,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -304746,6 +304798,12 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size +86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -304762,12 +304820,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.3 +86: Time: 0.004 0.004 98.5 86: (ns/day) (hour/ns) -86: Performance: 181.008 0.133 +86: Performance: 357.613 0.067 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (87 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (48 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -304784,11 +304842,11 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: @@ -304812,9 +304870,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.3 +86: Time: 0.004 0.004 98.8 86: (ns/day) (hour/ns) -86: Performance: 210.554 0.114 +86: Performance: 393.522 0.061 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -304826,9 +304884,6 @@ 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generated 1 of the 1 non-bonded parameter combinations -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: @@ -304843,6 +304898,9 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -304858,9 +304916,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.4 +86: Time: 0.003 0.003 98.5 86: (ns/day) (hour/ns) -86: Performance: 263.792 0.091 +86: Performance: 523.326 0.046 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -304914,9 +304972,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.2 +86: Time: 0.003 0.003 99.1 86: (ns/day) (hour/ns) -86: Performance: 190.778 0.126 +86: Performance: 487.196 0.049 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -304971,9 +305029,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.6 +86: Time: 0.003 0.003 99.1 86: (ns/day) (hour/ns) -86: Performance: 188.657 0.127 +86: Performance: 496.302 0.048 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: @@ -305002,6 +305060,8 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: This run will generate roughly 0 Mb of data +86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. @@ -305011,8 +305071,6 @@ 86: 86: 86: There were 3 NOTEs -86: -86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -305028,9 +305086,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.4 +86: Time: 0.003 0.003 99.0 86: (ns/day) (hour/ns) -86: Performance: 163.793 0.147 +86: Performance: 500.983 0.048 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: @@ -305053,14 +305111,6 @@ 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. @@ -305070,6 +305120,14 @@ 86: 86: 86: There were 3 NOTEs +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -305085,12 +305143,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.4 +86: Time: 0.003 0.003 99.1 86: (ns/day) (hour/ns) -86: Performance: 126.605 0.190 +86: Performance: 466.959 0.051 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (89 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (44 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -305115,10 +305173,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: There were 2 NOTEs -86: -86: There was 1 WARNING -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -305127,6 +305181,10 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: There were 2 NOTEs +86: +86: There was 1 WARNING +86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -305143,9 +305201,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.020 0.020 99.6 +86: Time: 0.004 0.004 99.2 86: (ns/day) (hour/ns) -86: Performance: 72.005 0.333 +86: Performance: 385.423 0.062 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -305162,11 +305220,6 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs -86: -86: There was 1 WARNING 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' @@ -305180,6 +305233,11 @@ 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs +86: +86: There was 1 WARNING 86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -305197,9 +305255,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.4 +86: Time: 0.003 0.003 98.7 86: (ns/day) (hour/ns) -86: Performance: 247.264 0.097 +86: Performance: 524.663 0.046 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -305233,11 +305291,11 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -305253,9 +305311,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.4 +86: Time: 0.002 0.002 98.9 86: (ns/day) (hour/ns) -86: Performance: 250.655 0.096 +86: Performance: 588.517 0.041 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -305280,7 +305338,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -305291,6 +305348,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: @@ -305310,9 +305368,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.5 +86: Time: 0.004 0.004 99.2 86: (ns/day) (hour/ns) -86: Performance: 181.659 0.132 +86: Performance: 404.238 0.059 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: @@ -305367,9 +305425,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.011 99.6 +86: Time: 0.004 0.004 99.1 86: (ns/day) (hour/ns) -86: Performance: 139.471 0.172 +86: Performance: 413.102 0.058 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: @@ -305398,16 +305456,16 @@ 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: -86: There were 2 NOTEs -86: -86: There was 1 WARNING -86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: There were 2 NOTEs +86: +86: There was 1 WARNING +86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -305424,12 +305482,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.5 +86: Time: 0.003 0.003 99.1 86: (ns/day) (hour/ns) -86: Performance: 128.087 0.187 +86: Performance: 437.139 0.055 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (115 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (44 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -305441,25 +305499,12 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -86: -86: Using 1 MPI process -86: Using 1 OpenMP thread -86: -86: -86: NOTE: Thread affinity was not set. -86: starting mdrun 'Argon' -86: 16 steps, 0.0 ps. 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -305471,12 +305516,25 @@ 86: 86: This run will generate roughly 0 Mb of data 86: +86: There were 2 NOTEs +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +86: +86: Using 1 MPI process +86: Using 1 OpenMP thread +86: +86: +86: NOTE: Thread affinity was not set. +86: starting mdrun 'Argon' +86: 16 steps, 0.0 ps. +86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.009 99.1 +86: Time: 0.003 0.003 99.1 86: (ns/day) (hour/ns) -86: Performance: 172.503 0.139 +86: Performance: 430.540 0.056 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -305520,9 +305578,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.018 0.018 99.5 +86: Time: 0.003 0.003 98.9 86: (ns/day) (hour/ns) -86: Performance: 81.997 0.293 +86: Performance: 508.174 0.047 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -305540,6 +305598,7 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -305550,7 +305609,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -305568,9 +305626,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.013 98.3 +86: Time: 0.003 0.003 99.1 86: (ns/day) (hour/ns) -86: Performance: 113.124 0.212 +86: Performance: 464.530 0.052 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -305599,9 +305657,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 2 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -305617,9 +305675,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.2 +86: Time: 0.003 0.003 99.0 86: (ns/day) (hour/ns) -86: Performance: 132.432 0.181 +86: Performance: 450.665 0.053 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: @@ -305666,9 +305724,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.4 +86: Time: 0.004 0.004 99.2 86: (ns/day) (hour/ns) -86: Performance: 129.256 0.186 +86: Performance: 392.970 0.061 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: @@ -305687,6 +305745,7 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -305697,7 +305756,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -305715,12 +305773,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.3 +86: Time: 0.004 0.004 98.6 86: (ns/day) (hour/ns) -86: Performance: 124.236 0.193 +86: Performance: 327.152 0.073 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (140 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (46 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -305739,8 +305797,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: There were 2 NOTEs -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -305750,6 +305806,8 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -305765,9 +305823,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.024 0.024 99.6 +86: Time: 0.004 0.004 99.2 86: (ns/day) (hour/ns) -86: Performance: 61.020 0.393 +86: Performance: 382.029 0.063 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -305793,9 +305851,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 2 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -305811,9 +305869,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.2 +86: Time: 0.003 0.003 98.9 86: (ns/day) (hour/ns) -86: Performance: 122.098 0.197 +86: Performance: 537.667 0.045 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -305841,9 +305899,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 2 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -305859,9 +305917,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.1 +86: Time: 0.003 0.003 98.9 86: (ns/day) (hour/ns) -86: Performance: 182.943 0.131 +86: Performance: 579.275 0.041 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -305908,9 +305966,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.3 +86: Time: 0.003 0.003 99.1 86: (ns/day) (hour/ns) -86: Performance: 160.998 0.149 +86: Performance: 476.789 0.050 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: @@ -305929,12 +305987,12 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup @@ -305957,9 +306015,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.4 +86: Time: 0.003 0.003 99.1 86: (ns/day) (hour/ns) -86: Performance: 168.904 0.142 +86: Performance: 460.124 0.052 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: @@ -305988,9 +306046,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: There were 2 NOTEs -86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -306006,12 +306064,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.3 +86: Time: 0.003 0.003 99.1 86: (ns/day) (hour/ns) -86: Performance: 160.453 0.150 +86: Performance: 419.802 0.057 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (126 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (45 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -306061,9 +306119,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.3 +86: Time: 0.005 0.005 99.4 86: (ns/day) (hour/ns) -86: Performance: 189.966 0.126 +86: Performance: 309.127 0.078 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -306112,9 +306170,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 98.9 +86: Time: 0.003 0.003 98.9 86: (ns/day) (hour/ns) -86: Performance: 202.611 0.118 +86: Performance: 572.227 0.042 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -306173,9 +306231,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.008 99.2 +86: Time: 0.002 0.003 98.9 86: (ns/day) (hour/ns) -86: Performance: 194.574 0.123 +86: Performance: 583.998 0.041 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -306194,22 +306252,12 @@ 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -86: COM removal frequency is set to (5). -86: Other settings require a global communication frequency of 2. -86: Note that this will require additional global communication steps, -86: which will reduce performance when using multiple ranks. -86: Consider setting nstcomm to a multiple of 2. -86: -86: -86: There were 4 NOTEs 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -306220,6 +306268,16 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +86: COM removal frequency is set to (5). +86: Other settings require a global communication frequency of 2. +86: Note that this will require additional global communication steps, +86: which will reduce performance when using multiple ranks. +86: Consider setting nstcomm to a multiple of 2. +86: +86: +86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -306235,9 +306293,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.014 99.6 +86: Time: 0.003 0.003 99.1 86: (ns/day) (hour/ns) -86: Performance: 104.001 0.231 +86: Performance: 446.776 0.054 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: @@ -306297,9 +306355,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.1 +86: Time: 0.004 0.004 99.3 86: (ns/day) (hour/ns) -86: Performance: 176.871 0.136 +86: Performance: 368.104 0.065 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: @@ -306323,6 +306381,7 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -306333,7 +306392,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: COM removal frequency is set to (5). @@ -306359,12 +306417,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.5 +86: Time: 0.003 0.003 98.3 86: (ns/day) (hour/ns) -86: Performance: 168.336 0.143 +86: Performance: 451.921 0.053 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (100 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (46 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -306422,9 +306480,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.3 +86: Time: 0.003 0.003 99.1 86: (ns/day) (hour/ns) -86: Performance: 251.289 0.096 +86: Performance: 423.729 0.057 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -306481,9 +306539,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.2 +86: Time: 0.003 0.003 98.9 86: (ns/day) (hour/ns) -86: Performance: 180.403 0.133 +86: Performance: 541.686 0.044 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -306514,10 +306572,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: There were 3 NOTEs -86: -86: There was 1 WARNING -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -306527,6 +306581,10 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 3 NOTEs +86: +86: There was 1 WARNING 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -306542,9 +306600,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.006 99.2 +86: Time: 0.003 0.003 98.6 86: (ns/day) (hour/ns) -86: Performance: 265.841 0.090 +86: Performance: 572.759 0.042 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -306604,9 +306662,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.2 +86: Time: 0.004 0.004 99.0 86: (ns/day) (hour/ns) -86: Performance: 178.186 0.135 +86: Performance: 400.819 0.060 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: @@ -306636,6 +306694,7 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -306646,7 +306705,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 3 NOTEs 86: @@ -306666,9 +306724,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.016 0.016 99.5 +86: Time: 0.003 0.003 98.8 86: (ns/day) (hour/ns) -86: Performance: 94.207 0.255 +86: Performance: 465.302 0.052 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: @@ -306698,6 +306756,7 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -306708,7 +306767,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 3 NOTEs 86: @@ -306728,12 +306786,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.4 +86: Time: 0.003 0.003 99.0 86: (ns/day) (hour/ns) -86: Performance: 199.301 0.120 +86: Performance: 466.076 0.051 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (94 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (44 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -306783,9 +306841,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.5 +86: Time: 0.004 0.004 99.2 86: (ns/day) (hour/ns) -86: Performance: 133.987 0.179 +86: Performance: 373.482 0.064 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -306816,9 +306874,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 3 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -306834,9 +306892,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 99.3 +86: Time: 0.003 0.003 99.0 86: (ns/day) (hour/ns) -86: Performance: 151.180 0.159 +86: Performance: 490.610 0.049 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -306869,9 +306927,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 3 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -306887,9 +306945,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.3 +86: Time: 0.003 0.003 98.7 86: (ns/day) (hour/ns) -86: Performance: 208.375 0.115 +86: Performance: 519.268 0.046 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -306923,9 +306981,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 3 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -306941,9 +306999,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.6 +86: Time: 0.004 0.004 99.2 86: (ns/day) (hour/ns) -86: Performance: 129.916 0.185 +86: Performance: 389.393 0.062 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: @@ -306969,6 +307027,8 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: There were 3 NOTEs +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -306978,8 +307038,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -306995,9 +307053,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.4 +86: Time: 0.004 0.004 99.2 86: (ns/day) (hour/ns) -86: Performance: 171.633 0.140 +86: Performance: 385.905 0.062 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: @@ -307021,6 +307079,7 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -307029,11 +307088,10 @@ 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: This run will generate roughly 0 Mb of data 86: 86: There were 3 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -307049,12 +307107,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.016 0.016 99.6 +86: Time: 0.003 0.003 99.1 86: (ns/day) (hour/ns) -86: Performance: 90.347 0.266 +86: Performance: 423.263 0.057 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (99 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (46 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -307104,9 +307162,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.013 99.4 +86: Time: 0.004 0.004 99.3 86: (ns/day) (hour/ns) -86: Performance: 116.336 0.206 +86: Performance: 348.450 0.069 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -307155,9 +307213,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.2 +86: Time: 0.003 0.003 98.9 86: (ns/day) (hour/ns) -86: Performance: 255.182 0.094 +86: Performance: 530.080 0.045 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -307182,8 +307240,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: There were 3 NOTEs -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -307193,6 +307249,8 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -307208,9 +307266,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.1 +86: Time: 0.003 0.003 98.7 86: (ns/day) (hour/ns) -86: Performance: 292.957 0.082 +86: Performance: 536.544 0.045 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -307244,9 +307302,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: There were 3 NOTEs -86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -307262,9 +307320,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.4 +86: Time: 0.004 0.004 98.9 86: (ns/day) (hour/ns) -86: Performance: 136.308 0.176 +86: Performance: 414.213 0.058 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: @@ -307290,8 +307348,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: There were 3 NOTEs -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -307301,6 +307357,8 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -307316,9 +307374,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.010 99.4 +86: Time: 0.004 0.004 99.2 86: (ns/day) (hour/ns) -86: Performance: 154.451 0.155 +86: Performance: 405.622 0.059 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: @@ -307370,12 +307428,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.4 +86: Time: 0.004 0.004 99.0 86: (ns/day) (hour/ns) -86: Performance: 121.946 0.197 +86: Performance: 405.622 0.059 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (97 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (45 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -307420,9 +307478,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.6 +86: Time: 0.004 0.004 99.4 86: (ns/day) (hour/ns) -86: Performance: 156.766 0.153 +86: Performance: 379.230 0.063 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -307448,9 +307506,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 2 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -307466,9 +307524,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.5 +86: Time: 0.003 0.003 98.8 86: (ns/day) (hour/ns) -86: Performance: 158.705 0.151 +86: Performance: 483.791 0.050 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -307486,7 +307544,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -307497,6 +307554,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: COM removal frequency is set to (5). @@ -307522,9 +307580,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.5 +86: Time: 0.002 0.002 99.1 86: (ns/day) (hour/ns) -86: Performance: 230.019 0.104 +86: Performance: 595.514 0.040 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -307541,19 +307599,9 @@ 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -86: COM removal frequency is set to (5). -86: Other settings require a global communication frequency of 100. -86: Note that this will require additional global communication steps, -86: which will reduce performance when using multiple ranks. -86: Consider setting nstcomm to a multiple of 100. -86: -86: -86: There were 3 NOTEs 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -307563,6 +307611,16 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +86: COM removal frequency is set to (5). +86: Other settings require a global communication frequency of 100. +86: Note that this will require additional global communication steps, +86: which will reduce performance when using multiple ranks. +86: Consider setting nstcomm to a multiple of 100. +86: +86: +86: There were 3 NOTEs 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -307579,9 +307637,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.2 +86: Time: 0.003 0.003 99.0 86: (ns/day) (hour/ns) -86: Performance: 196.542 0.122 +86: Performance: 467.065 0.051 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: @@ -307636,9 +307694,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.2 +86: Time: 0.003 0.003 98.9 86: (ns/day) (hour/ns) -86: Performance: 168.106 0.143 +86: Performance: 442.032 0.054 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: @@ -307659,16 +307717,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -86: COM removal frequency is set to (5). -86: Other settings require a global communication frequency of 100. -86: Note that this will require additional global communication steps, -86: which will reduce performance when using multiple ranks. -86: Consider setting nstcomm to a multiple of 100. -86: -86: -86: There were 3 NOTEs -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -307678,6 +307726,16 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +86: COM removal frequency is set to (5). +86: Other settings require a global communication frequency of 100. +86: Note that this will require additional global communication steps, +86: which will reduce performance when using multiple ranks. +86: Consider setting nstcomm to a multiple of 100. +86: +86: +86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -307693,12 +307751,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.6 +86: Time: 0.004 0.004 99.0 86: (ns/day) (hour/ns) -86: Performance: 123.471 0.194 +86: Performance: 382.479 0.063 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (93 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (44 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -307721,6 +307779,7 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -307731,7 +307790,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: @@ -307751,9 +307809,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.6 +86: Time: 0.004 0.004 99.4 86: (ns/day) (hour/ns) -86: Performance: 174.333 0.138 +86: Performance: 341.553 0.070 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -307777,10 +307835,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: There were 2 NOTEs -86: -86: There was 1 WARNING -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -307790,6 +307844,10 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 2 NOTEs +86: +86: There was 1 WARNING 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -307805,9 +307863,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.6 +86: Time: 0.003 0.003 99.0 86: (ns/day) (hour/ns) -86: Performance: 208.276 0.115 +86: Performance: 467.881 0.051 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -307841,11 +307899,11 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -307861,9 +307919,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.1 +86: Time: 0.003 0.003 99.1 86: (ns/day) (hour/ns) -86: Performance: 279.747 0.086 +86: Performance: 544.078 0.044 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -307896,13 +307954,13 @@ 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: -86: There were 2 NOTEs -86: -86: There was 1 WARNING -86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 2 NOTEs +86: +86: There was 1 WARNING 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -307918,9 +307976,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.014 99.6 +86: Time: 0.004 0.004 99.1 86: (ns/day) (hour/ns) -86: Performance: 105.918 0.227 +86: Performance: 410.214 0.059 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 86: @@ -307975,9 +308033,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.5 +86: Time: 0.003 0.003 99.2 86: (ns/day) (hour/ns) -86: Performance: 232.151 0.103 +86: Performance: 442.412 0.054 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 86: @@ -308004,10 +308062,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: There were 2 NOTEs -86: -86: There was 1 WARNING -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -308017,6 +308071,10 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 2 NOTEs +86: +86: There was 1 WARNING 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -308032,12 +308090,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.5 +86: Time: 0.004 0.004 99.3 86: (ns/day) (hour/ns) -86: Performance: 133.554 0.180 +86: Performance: 401.028 0.060 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (86 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (45 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -308082,9 +308140,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.6 +86: Time: 0.004 0.004 99.4 86: (ns/day) (hour/ns) -86: Performance: 190.253 0.126 +86: Performance: 354.505 0.068 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -308098,11 +308156,9 @@ 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -308113,6 +308169,8 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -308128,9 +308186,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.4 +86: Time: 0.003 0.003 98.9 86: (ns/day) (hour/ns) -86: Performance: 275.506 0.087 +86: Performance: 438.914 0.055 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -308158,9 +308216,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 2 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -308176,9 +308234,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.3 +86: Time: 0.003 0.003 99.0 86: (ns/day) (hour/ns) -86: Performance: 220.818 0.109 +86: Performance: 440.861 0.054 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -308207,9 +308265,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 2 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -308225,9 +308283,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.6 +86: Time: 0.004 0.004 99.0 86: (ns/day) (hour/ns) -86: Performance: 187.943 0.128 +86: Performance: 370.629 0.065 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 86: @@ -308256,9 +308314,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 2 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -308274,9 +308332,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.2 +86: Time: 0.003 0.003 99.2 86: (ns/day) (hour/ns) -86: Performance: 212.390 0.113 +86: Performance: 449.843 0.053 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 86: @@ -308297,8 +308355,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: There were 2 NOTEs -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -308308,6 +308364,8 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -308323,12 +308381,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.5 +86: Time: 0.004 0.004 99.3 86: (ns/day) (hour/ns) -86: Performance: 207.204 0.116 +86: Performance: 400.924 0.060 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (70 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (46 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -308345,6 +308403,7 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -308355,7 +308414,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -308373,9 +308431,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.6 +86: Time: 0.004 0.004 99.3 86: (ns/day) (hour/ns) -86: Performance: 181.997 0.132 +86: Performance: 390.356 0.061 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -308419,9 +308477,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.4 +86: Time: 0.003 0.003 99.1 86: (ns/day) (hour/ns) -86: Performance: 254.139 0.094 +86: Performance: 525.424 0.046 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -308467,9 +308525,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.5 +86: Time: 0.003 0.003 99.1 86: (ns/day) (hour/ns) -86: Performance: 283.598 0.085 +86: Performance: 539.693 0.044 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -308516,9 +308574,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.6 +86: Time: 0.003 0.003 99.2 86: (ns/day) (hour/ns) -86: Performance: 213.739 0.112 +86: Performance: 445.484 0.054 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 86: @@ -308565,9 +308623,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.5 +86: Time: 0.003 0.003 99.2 86: (ns/day) (hour/ns) -86: Performance: 247.533 0.097 +86: Performance: 436.303 0.055 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 86: @@ -308614,12 +308672,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.6 +86: Time: 0.003 0.003 99.2 86: (ns/day) (hour/ns) -86: Performance: 220.415 0.109 +86: Performance: 460.158 0.052 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (65 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (44 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -308651,9 +308709,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 3 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -308668,9 +308726,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.7 +86: Time: 0.005 0.005 99.6 86: (ns/day) (hour/ns) -86: Performance: 224.864 0.107 +86: Performance: 319.136 0.075 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -308686,6 +308744,12 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size +86: 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -308694,12 +308758,6 @@ 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: 86: 86: This run will generate roughly 0 Mb of data 86: @@ -308718,9 +308776,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.6 +86: Time: 0.003 0.003 99.4 86: (ns/day) (hour/ns) -86: Performance: 270.107 0.089 +86: Performance: 527.719 0.045 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -308778,9 +308836,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.7 +86: Time: 0.003 0.003 99.4 86: (ns/day) (hour/ns) -86: Performance: 200.534 0.120 +86: Performance: 566.700 0.042 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -308806,16 +308864,6 @@ 86: determining the Verlet buffer size 86: 86: -86: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: -86: COM removal frequency is set to (5). -86: Other settings require a global communication frequency of 100. -86: Note that this will require additional global communication steps, -86: which will reduce performance when using multiple ranks. -86: Consider setting nstcomm to a multiple of 100. -86: -86: -86: There were 4 NOTEs -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -308825,6 +308873,16 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: +86: COM removal frequency is set to (5). +86: Other settings require a global communication frequency of 100. +86: Note that this will require additional global communication steps, +86: which will reduce performance when using multiple ranks. +86: Consider setting nstcomm to a multiple of 100. +86: +86: +86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -308839,9 +308897,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.010 99.8 +86: Time: 0.004 0.004 99.6 86: (ns/day) (hour/ns) -86: Performance: 154.440 0.155 +86: Performance: 338.438 0.071 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 86: @@ -308900,9 +308958,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.019 0.019 99.7 +86: Time: 0.004 0.004 99.6 86: (ns/day) (hour/ns) -86: Performance: 77.623 0.309 +86: Performance: 346.217 0.069 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 86: @@ -308961,12 +309019,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.016 0.017 99.7 +86: Time: 0.004 0.004 99.6 86: (ns/day) (hour/ns) -86: Performance: 88.725 0.270 +86: Performance: 361.962 0.066 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (101 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (47 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -308987,6 +309045,8 @@ 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -308994,12 +309054,6 @@ 86: determining the Verlet buffer size 86: 86: -86: There were 3 NOTEs -86: -86: There was 1 WARNING -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -309009,6 +309063,10 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 3 NOTEs +86: +86: There was 1 WARNING 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -309023,9 +309081,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.660 0.660 100.0 +86: Time: 0.004 0.004 99.6 86: (ns/day) (hour/ns) -86: Performance: 2.226 10.779 +86: Performance: 361.771 0.066 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -309042,6 +309100,11 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -309049,15 +309112,6 @@ 86: determining the Verlet buffer size 86: 86: -86: There were 3 NOTEs -86: -86: There was 1 WARNING -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -309067,6 +309121,10 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 3 NOTEs +86: +86: There was 1 WARNING 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -309081,9 +309139,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.094 0.095 99.9 +86: Time: 0.003 0.003 99.5 86: (ns/day) (hour/ns) -86: Performance: 15.537 1.545 +86: Performance: 435.963 0.055 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -309141,9 +309199,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.039 0.039 99.9 +86: Time: 0.003 0.003 99.5 86: (ns/day) (hour/ns) -86: Performance: 37.487 0.640 +86: Performance: 422.624 0.057 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -309163,6 +309221,11 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -309170,6 +309233,16 @@ 86: determining the Verlet buffer size 86: 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: 86: There were 3 NOTEs 86: 86: There was 1 WARNING @@ -309183,28 +309256,13 @@ 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.085 0.085 99.9 +86: Time: 0.004 0.004 99.6 86: (ns/day) (hour/ns) -86: Performance: 17.229 1.393 +86: Performance: 340.176 0.071 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 86: @@ -309263,9 +309321,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.020 0.020 99.7 +86: Time: 0.005 0.005 99.6 86: (ns/day) (hour/ns) -86: Performance: 74.358 0.323 +86: Performance: 320.297 0.075 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 86: @@ -309292,17 +309350,13 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: 86: -86: There were 3 NOTEs +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: -86: There was 1 WARNING 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -309310,6 +309364,10 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 3 NOTEs +86: +86: There was 1 WARNING 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -309324,12 +309382,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.015 0.015 99.6 +86: Time: 0.005 0.005 99.7 86: (ns/day) (hour/ns) -86: Performance: 98.072 0.245 +86: Performance: 267.236 0.090 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (1129 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (50 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -309378,9 +309436,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.048 0.048 99.9 +86: Time: 0.004 0.004 99.6 86: (ns/day) (hour/ns) -86: Performance: 30.478 0.787 +86: Performance: 337.308 0.071 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -309391,17 +309449,17 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -309428,9 +309486,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.014 99.6 +86: Time: 0.003 0.003 99.5 86: (ns/day) (hour/ns) -86: Performance: 106.879 0.225 +86: Performance: 429.100 0.056 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -309455,8 +309513,6 @@ 86: determining the Verlet buffer size 86: 86: -86: There were 3 NOTEs -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -309465,6 +309521,8 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: There were 3 NOTEs +86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -309480,9 +309538,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.5 +86: Time: 0.004 0.004 99.5 86: (ns/day) (hour/ns) -86: Performance: 119.031 0.202 +86: Performance: 400.611 0.060 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -309533,9 +309591,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.027 0.028 99.8 +86: Time: 0.005 0.005 99.6 86: (ns/day) (hour/ns) -86: Performance: 53.369 0.450 +86: Performance: 317.197 0.076 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 86: @@ -309561,8 +309619,6 @@ 86: determining the Verlet buffer size 86: 86: -86: There were 3 NOTEs -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -309572,6 +309628,8 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -309586,9 +309644,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.015 99.6 +86: Time: 0.005 0.005 99.6 86: (ns/day) (hour/ns) -86: Performance: 101.043 0.238 +86: Performance: 323.476 0.074 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 86: @@ -309607,6 +309665,12 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size +86: 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -309617,12 +309681,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -309639,12 +309697,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.3 +86: Time: 0.005 0.005 99.7 86: (ns/day) (hour/ns) -86: Performance: 119.910 0.200 +86: Performance: 308.647 0.078 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (181 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (50 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -309661,6 +309719,7 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -309671,7 +309730,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -309689,9 +309747,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.013 99.3 +86: Time: 0.005 0.005 99.5 86: (ns/day) (hour/ns) -86: Performance: 111.696 0.215 +86: Performance: 306.879 0.078 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -309735,9 +309793,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.3 +86: Time: 0.003 0.003 99.0 86: (ns/day) (hour/ns) -86: Performance: 124.550 0.193 +86: Performance: 475.795 0.050 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -309791,9 +309849,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.1 +86: Time: 0.003 0.003 99.3 86: (ns/day) (hour/ns) -86: Performance: 167.058 0.144 +86: Performance: 474.951 0.051 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -309848,9 +309906,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.015 0.015 99.5 +86: Time: 0.004 0.004 99.4 86: (ns/day) (hour/ns) -86: Performance: 96.974 0.247 +86: Performance: 372.241 0.064 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 86: @@ -309864,22 +309922,12 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: -86: COM removal frequency is set to (5). -86: Other settings require a global communication frequency of 2. -86: Note that this will require additional global communication steps, -86: which will reduce performance when using multiple ranks. -86: Consider setting nstcomm to a multiple of 2. -86: -86: -86: There were 3 NOTEs 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -309890,6 +309938,16 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: +86: COM removal frequency is set to (5). +86: Other settings require a global communication frequency of 2. +86: Note that this will require additional global communication steps, +86: which will reduce performance when using multiple ranks. +86: Consider setting nstcomm to a multiple of 2. +86: +86: +86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -309905,9 +309963,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.024 0.024 99.7 +86: Time: 0.004 0.004 99.5 86: (ns/day) (hour/ns) -86: Performance: 60.146 0.399 +86: Performance: 335.636 0.072 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 86: @@ -309928,16 +309986,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: -86: COM removal frequency is set to (5). -86: Other settings require a global communication frequency of 2. -86: Note that this will require additional global communication steps, -86: which will reduce performance when using multiple ranks. -86: Consider setting nstcomm to a multiple of 2. -86: -86: -86: There were 3 NOTEs -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -309947,6 +309995,16 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: +86: COM removal frequency is set to (5). +86: Other settings require a global communication frequency of 2. +86: Note that this will require additional global communication steps, +86: which will reduce performance when using multiple ranks. +86: Consider setting nstcomm to a multiple of 2. +86: +86: +86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -309962,12 +310020,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.3 +86: Time: 0.004 0.004 99.5 86: (ns/day) (hour/ns) -86: Performance: 122.091 0.197 +86: Performance: 340.552 0.070 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (134 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (48 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -309990,6 +310048,7 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -310000,7 +310059,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: @@ -310020,9 +310078,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.014 99.4 +86: Time: 0.005 0.005 99.5 86: (ns/day) (hour/ns) -86: Performance: 101.416 0.237 +86: Performance: 307.047 0.078 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -310074,9 +310132,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.018 0.018 99.5 +86: Time: 0.004 0.004 99.0 86: (ns/day) (hour/ns) -86: Performance: 79.649 0.301 +86: Performance: 413.047 0.058 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -310102,10 +310160,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: There were 2 NOTEs -86: -86: There was 1 WARNING -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -310115,6 +310169,10 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 2 NOTEs +86: +86: There was 1 WARNING 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -310130,9 +310188,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.013 99.3 +86: Time: 0.003 0.003 99.2 86: (ns/day) (hour/ns) -86: Performance: 113.273 0.212 +86: Performance: 452.918 0.053 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -310152,16 +310210,12 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs -86: -86: There was 1 WARNING 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -310172,6 +310226,10 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 2 NOTEs +86: +86: There was 1 WARNING 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -310187,9 +310245,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.014 99.5 +86: Time: 0.005 0.005 99.5 86: (ns/day) (hour/ns) -86: Performance: 102.091 0.235 +86: Performance: 312.911 0.077 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 86: @@ -310216,10 +310274,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: There were 2 NOTEs -86: -86: There was 1 WARNING -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -310229,6 +310283,10 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 2 NOTEs +86: +86: There was 1 WARNING 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -310244,9 +310302,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.3 +86: Time: 0.004 0.004 99.3 86: (ns/day) (hour/ns) -86: Performance: 127.874 0.188 +86: Performance: 332.645 0.072 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 86: @@ -310266,12 +310324,12 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -310281,11 +310339,11 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: This run will generate roughly 0 Mb of data +86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING -86: -86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -310301,12 +310359,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.016 0.016 99.4 +86: Time: 0.005 0.005 99.5 86: (ns/day) (hour/ns) -86: Performance: 91.406 0.263 +86: Performance: 313.724 0.077 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (147 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (50 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -310323,6 +310381,7 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -310333,7 +310392,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -310351,9 +310409,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.016 0.016 99.6 +86: Time: 0.004 0.005 99.4 86: (ns/day) (hour/ns) -86: Performance: 91.915 0.261 +86: Performance: 325.355 0.074 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -310364,25 +310422,12 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -86: -86: Using 1 MPI process -86: Using 1 OpenMP thread -86: -86: -86: NOTE: Thread affinity was not set. -86: starting mdrun 'Argon' -86: 16 steps, 0.0 ps. 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -310394,12 +310439,25 @@ 86: 86: This run will generate roughly 0 Mb of data 86: +86: There were 2 NOTEs +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +86: +86: Using 1 MPI process +86: Using 1 OpenMP thread +86: +86: +86: NOTE: Thread affinity was not set. +86: starting mdrun 'Argon' +86: 16 steps, 0.0 ps. +86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.4 +86: Time: 0.004 0.004 99.3 86: (ns/day) (hour/ns) -86: Performance: 124.426 0.193 +86: Performance: 381.296 0.063 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -310445,9 +310503,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.018 0.018 99.5 +86: Time: 0.004 0.004 99.3 86: (ns/day) (hour/ns) -86: Performance: 83.204 0.288 +86: Performance: 399.753 0.060 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -310476,9 +310534,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 2 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -310494,9 +310552,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.015 99.3 +86: Time: 0.004 0.004 99.4 86: (ns/day) (hour/ns) -86: Performance: 101.182 0.237 +86: Performance: 326.874 0.073 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 86: @@ -310543,9 +310601,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.2 +86: Time: 0.004 0.004 99.4 86: (ns/day) (hour/ns) -86: Performance: 157.246 0.153 +86: Performance: 326.614 0.073 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 86: @@ -310592,12 +310650,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.016 0.016 99.5 +86: Time: 0.005 0.005 99.5 86: (ns/day) (hour/ns) -86: Performance: 91.935 0.261 +86: Performance: 311.251 0.077 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (130 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (50 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -310642,9 +310700,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.013 99.5 +86: Time: 0.005 0.005 99.5 86: (ns/day) (hour/ns) -86: Performance: 114.718 0.209 +86: Performance: 306.741 0.078 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -310670,9 +310728,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 2 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -310688,9 +310746,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.013 99.5 +86: Time: 0.004 0.004 99.3 86: (ns/day) (hour/ns) -86: Performance: 110.906 0.216 +86: Performance: 386.826 0.062 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -310708,6 +310766,7 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -310718,7 +310777,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 86: COM removal frequency is set to (5). @@ -310744,9 +310802,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.0 +86: Time: 0.004 0.004 99.3 86: (ns/day) (hour/ns) -86: Performance: 162.974 0.147 +86: Performance: 403.735 0.059 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -310775,8 +310833,6 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. @@ -310786,6 +310842,8 @@ 86: 86: 86: There were 3 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -310801,9 +310859,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.013 99.5 +86: Time: 0.005 0.005 99.4 86: (ns/day) (hour/ns) -86: Performance: 109.378 0.219 +86: Performance: 322.713 0.074 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 86: @@ -310826,14 +310884,6 @@ 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. @@ -310843,6 +310893,14 @@ 86: 86: 86: There were 3 NOTEs +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -310858,9 +310916,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.206 0.206 100.0 +86: Time: 0.005 0.005 99.5 86: (ns/day) (hour/ns) -86: Performance: 7.131 3.366 +86: Performance: 314.541 0.076 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 86: @@ -310879,6 +310937,7 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -310889,7 +310948,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 86: COM removal frequency is set to (5). @@ -310915,12 +310973,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.977 0.977 100.0 +86: Time: 0.005 0.005 99.5 86: (ns/day) (hour/ns) -86: Performance: 1.503 15.963 +86: Performance: 290.224 0.083 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (1324 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (51 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -310975,9 +311033,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.716 0.716 100.0 +86: Time: 0.006 0.006 99.4 86: (ns/day) (hour/ns) -86: Performance: 2.050 11.706 +86: Performance: 255.499 0.094 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -311031,9 +311089,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.017 0.017 99.3 +86: Time: 0.004 0.004 99.2 86: (ns/day) (hour/ns) -86: Performance: 86.378 0.278 +86: Performance: 373.777 0.064 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -311097,9 +311155,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.014 99.4 +86: Time: 0.004 0.004 99.3 86: (ns/day) (hour/ns) -86: Performance: 101.717 0.236 +86: Performance: 352.699 0.068 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -311130,16 +311188,6 @@ 86: 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: -86: COM removal frequency is set to (5). -86: Other settings require a global communication frequency of 2. -86: Note that this will require additional global communication steps, -86: which will reduce performance when using multiple ranks. -86: Consider setting nstcomm to a multiple of 2. -86: -86: -86: There were 5 NOTEs -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -311149,6 +311197,16 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: +86: COM removal frequency is set to (5). +86: Other settings require a global communication frequency of 2. +86: Note that this will require additional global communication steps, +86: which will reduce performance when using multiple ranks. +86: Consider setting nstcomm to a multiple of 2. +86: +86: +86: There were 5 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -311164,9 +311222,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.019 0.020 99.6 +86: Time: 0.005 0.005 99.4 86: (ns/day) (hour/ns) -86: Performance: 75.278 0.319 +86: Performance: 292.734 0.082 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 86: @@ -311231,9 +311289,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.018 0.018 99.5 +86: Time: 0.005 0.005 99.4 86: (ns/day) (hour/ns) -86: Performance: 81.315 0.295 +86: Performance: 277.042 0.087 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 86: @@ -311253,10 +311311,6 @@ 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: MTTK coupling is deprecated and will soon be removed 86: @@ -311268,6 +311322,10 @@ 86: 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup @@ -311298,12 +311356,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.019 0.019 99.5 +86: Time: 0.004 0.004 99.3 86: (ns/day) (hour/ns) -86: Performance: 78.128 0.307 +86: Performance: 341.024 0.070 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (936 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (53 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -311328,11 +311386,11 @@ 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: +86: +86: There were 2 NOTEs 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -311348,9 +311406,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.021 0.021 99.5 +86: Time: 0.005 0.005 99.4 86: (ns/day) (hour/ns) -86: Performance: 70.351 0.341 +86: Performance: 307.461 0.078 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -311368,8 +311426,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: There were 2 NOTEs -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -311378,6 +311434,8 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: There were 2 NOTEs +86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -311394,9 +311452,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.0 +86: Time: 0.004 0.004 99.3 86: (ns/day) (hour/ns) -86: Performance: 167.212 0.144 +86: Performance: 383.145 0.063 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -311442,9 +311500,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.012 99.5 +86: Time: 0.004 0.004 99.4 86: (ns/day) (hour/ns) -86: Performance: 127.122 0.189 +86: Performance: 345.596 0.069 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -311473,9 +311531,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 2 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -311491,9 +311549,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.014 95.8 +86: Time: 0.005 0.005 99.4 86: (ns/day) (hour/ns) -86: Performance: 105.502 0.227 +86: Performance: 314.428 0.076 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 86: @@ -311540,9 +311598,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.015 0.015 99.5 +86: Time: 0.005 0.005 99.4 86: (ns/day) (hour/ns) -86: Performance: 97.566 0.246 +86: Performance: 324.344 0.074 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 86: @@ -311561,9 +311619,9 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: @@ -311571,9 +311629,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 2 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -311589,18 +311647,18 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.2 +86: Time: 0.005 0.005 99.5 86: (ns/day) (hour/ns) -86: Performance: 155.850 0.154 +86: Performance: 290.594 0.083 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (137 ms) -86: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (5858 ms total) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (52 ms) +86: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (1197 ms total) 86: 86: [----------] Global test environment tear-down -86: [==========] 25 tests from 1 test suite ran. (5890 ms total) +86: [==========] 25 tests from 1 test suite ran. (1214 ms total) 86: [ PASSED ] 25 tests. -86/96 Test #86: MdrunCoordinationCouplingTests1Rank .......... Passed 6.20 sec +86/96 Test #86: MdrunCoordinationCouplingTests1Rank .......... Passed 1.47 sec test 87 Start 87: MdrunCoordinationCouplingTests2Ranks @@ -311610,7 +311668,6 @@ 87: [==========] Running 25 tests from 1 test suite. 87: [----------] Global test environment set-up. 87: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest -87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -311621,6 +311678,7 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: +87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' @@ -311635,8 +311693,6 @@ 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: -87: There were 3 NOTEs -87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -311644,6 +311700,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -311663,18 +311721,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.6%. -87: The balanceable part of the MD step is 53%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. +87: Average load imbalance: 1.8%. +87: The balanceable part of the MD step is 57%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 42 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.028 0.014 199.1 +87: Time: 0.013 0.007 197.9 87: (ns/day) (hour/ns) -87: Performance: 105.825 0.227 +87: Performance: 221.832 0.108 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -311726,25 +311784,24 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was turned on during the run due to measured imbalance. -87: Average load imbalance: 5.7%. -87: The balanceable part of the MD step is 43%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 2.4%. -87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +87: DLB was off during the run due to low measured imbalance. +87: Average load imbalance: 2.1%. +87: The balanceable part of the MD step is 53%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.1%. 87: 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 38 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.031 0.016 198.9 +87: Time: 0.007 0.003 196.4 87: (ns/day) (hour/ns) -87: Performance: 94.488 0.254 +87: Performance: 431.127 0.056 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +87: Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.003 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 11 time 0.011 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 14 time 0.014 Reading energy frame 12 time 0.012 Reading energy frame 14 time 0.014 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Last energy frame read 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -311754,6 +311811,11 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -311761,6 +311823,16 @@ 87: determining the Verlet buffer size 87: 87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data +87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 4. @@ -311783,44 +311855,29 @@ 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.0%. -87: The balanceable part of the MD step is 40%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. +87: Average load imbalance: 0.6%. +87: The balanceable part of the MD step is 45%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.3%. 87: 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 40 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.065 0.033 199.5 +87: Time: 0.006 0.003 195.4 87: (ns/day) (hour/ns) -87: Performance: 44.751 0.536 +87: Performance: 457.815 0.052 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -87: Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Last energy frame read 4 time 0.016 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +87: Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 2 time 0.002 Reading energy frame 11 time 0.011 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -311831,6 +311888,11 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -311838,21 +311900,6 @@ 87: determining the Verlet buffer size 87: 87: -87: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -87: COM removal frequency is set to (5). -87: Other settings require a global communication frequency of 100. -87: Note that this will require additional global communication steps, -87: which will reduce performance when using multiple ranks. -87: Consider setting nstcomm to a multiple of 100. -87: -87: -87: There were 4 NOTEs -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -311862,6 +311909,16 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +87: COM removal frequency is set to (5). +87: Other settings require a global communication frequency of 100. +87: Note that this will require additional global communication steps, +87: which will reduce performance when using multiple ranks. +87: Consider setting nstcomm to a multiple of 100. +87: +87: +87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -311881,21 +311938,21 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 4.2%. -87: The balanceable part of the MD step is 35%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.5%. +87: Average load imbalance: 1.2%. +87: The balanceable part of the MD step is 43%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 42 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.032 0.016 199.1 +87: Time: 0.007 0.004 195.9 87: (ns/day) (hour/ns) -87: Performance: 91.946 0.261 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +87: Performance: 387.398 0.062 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -311958,21 +312015,21 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.5%. -87: The balanceable part of the MD step is 40%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.0%. +87: Average load imbalance: 1.6%. +87: The balanceable part of the MD step is 44%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.7%. 87: 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 42 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.021 0.010 198.1 +87: Time: 0.007 0.004 196.0 87: (ns/day) (hour/ns) -87: Performance: 139.893 0.172 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +87: Performance: 384.989 0.062 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -311992,13 +312049,13 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: 87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -312035,24 +312092,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.2%. -87: The balanceable part of the MD step is 41%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.5%. +87: Average load imbalance: 1.7%. +87: The balanceable part of the MD step is 43%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.7%. 87: 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 42 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.008 198.2 +87: Time: 0.008 0.004 196.3 87: (ns/day) (hour/ns) -87: Performance: 190.955 0.126 +87: Performance: 360.722 0.067 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (182 ms) -87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (63 ms) 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -312069,11 +312125,6 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -312081,6 +312132,18 @@ 87: determining the Verlet buffer size 87: 87: +87: There were 3 NOTEs +87: +87: There was 1 WARNING +87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -312090,12 +312153,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process @@ -312113,18 +312170,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.1%. -87: The balanceable part of the MD step is 55%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.1%. +87: Average load imbalance: 0.3%. +87: The balanceable part of the MD step is 58%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.2%. 87: 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 39 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.021 0.011 196.7 +87: Time: 0.009 0.005 197.1 87: (ns/day) (hour/ns) -87: Performance: 139.497 0.172 +87: Performance: 325.080 0.074 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -312185,23 +312242,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.2%. -87: The balanceable part of the MD step is 19%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.4%. +87: Average load imbalance: 0.3%. +87: The balanceable part of the MD step is 52%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.2%. 87: 87: -87: NOTE: 41 % of the run time was spent communicating energies, +87: NOTE: 38 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.017 0.009 197.1 +87: Time: 0.007 0.004 195.6 87: (ns/day) (hour/ns) -87: Performance: 171.016 0.140 +87: Performance: 414.534 0.058 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file -87: Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -87: Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 0 time 0.000 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 1 time 0.001 Reading energy frame 11 time 0.011 Reading energy frame 1 time 0.001 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 6 time 0.006 Last energy frame read 16 time 0.016 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +87: Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.002 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 11 time 0.011 Reading energy frame 8 time 0.008 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 15 time 0.015 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -312261,23 +312318,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.0%. -87: The balanceable part of the MD step is 45%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.4%. +87: Average load imbalance: 0.5%. +87: The balanceable part of the MD step is 49%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.3%. 87: 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 39 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.019 0.010 197.6 +87: Time: 0.006 0.003 194.8 87: (ns/day) (hour/ns) -87: Performance: 154.038 0.156 +87: Performance: 445.323 0.054 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -87: Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 1 time 0.001 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.016 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 13 time 0.013 Reading energy frame 8 time 0.008 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 3 time 0.012 Reading energy frame 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Last energy frame read 4 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -312338,18 +312395,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.9%. -87: The balanceable part of the MD step is 40%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.3%. +87: Average load imbalance: 0.8%. +87: The balanceable part of the MD step is 49%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.4%. 87: 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 43 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.022 0.011 198.2 +87: Time: 0.008 0.004 196.6 87: (ns/day) (hour/ns) -87: Performance: 134.110 0.179 +87: Performance: 350.402 0.068 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file @@ -312415,18 +312472,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.7%. -87: The balanceable part of the MD step is 44%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.7%. +87: Average load imbalance: 0.5%. +87: The balanceable part of the MD step is 48%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.2%. 87: 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 42 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.022 0.011 198.0 +87: Time: 0.007 0.004 195.6 87: (ns/day) (hour/ns) -87: Performance: 133.159 0.180 +87: Performance: 395.049 0.061 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file @@ -312448,6 +312505,11 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -312455,17 +312517,6 @@ 87: determining the Verlet buffer size 87: 87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -312474,7 +312525,13 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: +87: There were 3 NOTEs +87: +87: There was 1 WARNING +87: 87: This run will generate roughly 0 Mb of data +87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process @@ -312491,25 +312548,24 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was turned on during the run due to measured imbalance. -87: Average load imbalance: 11.2%. -87: The balanceable part of the MD step is 39%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 4.4%. -87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +87: DLB was off during the run due to low measured imbalance. +87: Average load imbalance: 4.1%. +87: The balanceable part of the MD step is 44%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.8%. 87: 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.017 0.009 195.2 +87: Time: 0.007 0.004 197.1 87: (ns/day) (hour/ns) -87: Performance: 167.567 0.143 +87: Performance: 395.150 0.061 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (113 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (59 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -312533,8 +312589,6 @@ 87: determining the Verlet buffer size 87: 87: -87: There were 3 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -312544,6 +312598,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -312563,18 +312619,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.4%. -87: The balanceable part of the MD step is 51%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.2%. +87: Average load imbalance: 0.7%. +87: The balanceable part of the MD step is 55%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.4%. 87: 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 43 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.030 0.015 198.6 +87: Time: 0.009 0.004 197.7 87: (ns/day) (hour/ns) -87: Performance: 96.946 0.248 +87: Performance: 334.379 0.072 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -312590,6 +312646,12 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +87: NVE simulation: will use the initial temperature of 68.810 K for +87: determining the Verlet buffer size +87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: @@ -312600,12 +312662,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -87: NVE simulation: will use the initial temperature of 68.810 K for -87: determining the Verlet buffer size -87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -312627,23 +312683,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.2%. -87: The balanceable part of the MD step is 56%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.3%. +87: Average load imbalance: 0.8%. +87: The balanceable part of the MD step is 52%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.4%. 87: 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 42 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.538 0.769 200.0 +87: Time: 0.006 0.003 194.6 87: (ns/day) (hour/ns) -87: Performance: 1.910 12.566 +87: Performance: 496.542 0.048 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +87: Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 14 time 0.014 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -312658,8 +312714,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -312667,15 +312721,17 @@ 87: determining the Verlet buffer size 87: 87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: +87: +87: There were 3 NOTEs 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -312695,23 +312751,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.8%. -87: The balanceable part of the MD step is 47%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.3%. +87: Average load imbalance: 2.7%. +87: The balanceable part of the MD step is 46%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.2%. 87: 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 43 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 197.2 +87: Time: 0.006 0.003 196.5 87: (ns/day) (hour/ns) -87: Performance: 178.931 0.134 +87: Performance: 516.395 0.046 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -87: Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 0 time 0.000 Reading energy frame 12 time 0.012 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +87: Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +87: Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -312727,6 +312783,14 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +87: NVE simulation: will use the initial temperature of 68.810 K for +87: determining the Verlet buffer size +87: +87: +87: There were 3 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: @@ -312737,14 +312801,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -87: NVE simulation: will use the initial temperature of 68.810 K for -87: determining the Verlet buffer size -87: -87: -87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -312764,18 +312820,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.6%. -87: The balanceable part of the MD step is 43%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.1%. +87: Average load imbalance: 2.8%. +87: The balanceable part of the MD step is 42%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.2%. 87: 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.868 0.434 200.0 +87: Time: 0.007 0.004 195.5 87: (ns/day) (hour/ns) -87: Performance: 3.384 7.093 +87: Performance: 398.434 0.060 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file @@ -312791,6 +312847,11 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -312798,15 +312859,6 @@ 87: determining the Verlet buffer size 87: 87: -87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -312815,7 +312867,11 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: +87: There were 3 NOTEs +87: 87: This run will generate roughly 0 Mb of data +87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process @@ -312832,20 +312888,19 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was turned on during the run due to measured imbalance. -87: Average load imbalance: 13.6%. -87: The balanceable part of the MD step is 36%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 4.9%. -87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +87: DLB was off during the run due to low measured imbalance. +87: Average load imbalance: 2.2%. +87: The balanceable part of the MD step is 45%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.386 0.693 200.0 +87: Time: 0.007 0.004 196.0 87: (ns/day) (hour/ns) -87: Performance: 2.119 11.326 +87: Performance: 416.636 0.058 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file @@ -312861,6 +312916,11 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -312868,13 +312928,6 @@ 87: determining the Verlet buffer size 87: 87: -87: There were 3 NOTEs -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -312884,6 +312937,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -312902,25 +312957,24 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was turned on during the run due to measured imbalance. -87: Average load imbalance: 7.3%. +87: DLB was off during the run due to low measured imbalance. +87: Average load imbalance: 2.9%. 87: The balanceable part of the MD step is 44%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 3.2%. -87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +87: Part of the total run time spent waiting due to load imbalance: 1.3%. 87: 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 2.029 1.015 200.0 +87: Time: 0.008 0.004 197.4 87: (ns/day) (hour/ns) -87: Performance: 1.447 16.582 +87: Performance: 357.737 0.067 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (3373 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (47 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -312932,6 +312986,11 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -312939,13 +312998,6 @@ 87: determining the Verlet buffer size 87: 87: -87: There were 3 NOTEs -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -312954,6 +313006,8 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: +87: There were 3 NOTEs +87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -312974,18 +313028,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.0%. -87: The balanceable part of the MD step is 52%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.6%. +87: Average load imbalance: 0.8%. +87: The balanceable part of the MD step is 55%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.4%. 87: 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 43 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 2.017 1.009 200.0 +87: Time: 0.008 0.004 197.4 87: (ns/day) (hour/ns) -87: Performance: 1.456 16.483 +87: Performance: 367.303 0.065 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -312997,6 +313051,10 @@ 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -313004,6 +313062,16 @@ 87: determining the Verlet buffer size 87: 87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data +87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -313016,20 +313084,6 @@ 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: @@ -313038,23 +313092,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.9%. -87: The balanceable part of the MD step is 50%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.9%. +87: Average load imbalance: 0.8%. +87: The balanceable part of the MD step is 51%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.4%. 87: 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 42 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.830 0.415 199.9 +87: Time: 0.006 0.003 196.3 87: (ns/day) (hour/ns) -87: Performance: 3.536 6.787 +87: Performance: 482.975 0.050 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +87: Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Last energy frame read 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -313084,9 +313138,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 3 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -313106,23 +313160,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.1%. +87: Average load imbalance: 2.7%. 87: The balanceable part of the MD step is 46%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.0%. +87: Part of the total run time spent waiting due to load imbalance: 1.3%. 87: 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 43 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 197.8 +87: Time: 0.006 0.003 196.5 87: (ns/day) (hour/ns) -87: Performance: 157.399 0.152 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +87: Performance: 486.619 0.049 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +87: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +87: Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 0 time 0.000 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 0 time 0.000 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 1 time 0.004 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Last energy frame read 4 time 0.016 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -313175,21 +313229,21 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.9%. -87: The balanceable part of the MD step is 43%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.4%. +87: Average load imbalance: 2.2%. +87: The balanceable part of the MD step is 45%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.022 0.011 198.0 +87: Time: 0.007 0.004 197.1 87: (ns/day) (hour/ns) -87: Performance: 134.432 0.179 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +87: Performance: 389.948 0.062 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -313207,8 +313261,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -313216,7 +313268,7 @@ 87: determining the Verlet buffer size 87: 87: -87: There were 3 NOTEs +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: @@ -313225,6 +313277,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -313244,21 +313298,21 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 4.7%. -87: The balanceable part of the MD step is 31%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.5%. +87: Average load imbalance: 2.1%. +87: The balanceable part of the MD step is 45%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.023 0.011 198.1 +87: Time: 0.007 0.004 197.1 87: (ns/day) (hour/ns) -87: Performance: 128.710 0.186 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +87: Performance: 387.703 0.062 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -313276,6 +313330,12 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +87: NVE simulation: will use the initial temperature of 68.810 K for +87: determining the Verlet buffer size +87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: @@ -313284,12 +313344,6 @@ 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -87: NVE simulation: will use the initial temperature of 68.810 K for -87: determining the Verlet buffer size -87: 87: 87: This run will generate roughly 0 Mb of data 87: @@ -313312,30 +313366,24 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was turned on during the run due to measured imbalance. -87: Average load imbalance: 20.7%. -87: The balanceable part of the MD step is 43%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 8.8%. -87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +87: DLB was off during the run due to low measured imbalance. +87: Average load imbalance: 2.9%. +87: The balanceable part of the MD step is 42%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.2%. 87: -87: NOTE: 8.8 % of the available CPU time was lost due to load imbalance -87: in the domain decomposition. -87: You can consider manually changing the decomposition (option -dd); -87: e.g. by using fewer domains along the box dimension in which there is -87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 44 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.038 0.019 199.3 +87: Time: 0.007 0.004 194.7 87: (ns/day) (hour/ns) -87: Performance: 77.677 0.309 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +87: Performance: 398.241 0.060 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1874 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (47 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -313350,9 +313398,6 @@ 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: There were 2 NOTEs 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: @@ -313365,6 +313410,9 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -313382,13 +313430,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 43 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.025 0.012 198.4 +87: Time: 0.008 0.004 196.4 87: (ns/day) (hour/ns) -87: Performance: 117.544 0.204 +87: Performance: 348.647 0.069 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -313404,12 +313452,9 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: -87: There were 2 NOTEs -87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -313417,6 +313462,9 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -313434,18 +313482,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 29 % of the run time was spent communicating energies, +87: NOTE: 43 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.047 0.024 199.1 +87: Time: 0.006 0.003 194.5 87: (ns/day) (hour/ns) -87: Performance: 62.350 0.385 +87: Performance: 454.505 0.053 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -87: Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Last energy frame read 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +87: Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +87: Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 0 time 0.000 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 0 time 0.000 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Last energy frame read 16 time 0.016 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -313460,18 +313508,8 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data -87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. @@ -313481,6 +313519,16 @@ 87: 87: 87: There were 3 NOTEs +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -313498,18 +313546,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 44 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.007 198.2 +87: Time: 0.006 0.003 194.6 87: (ns/day) (hour/ns) -87: Performance: 224.540 0.107 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +87: Performance: 441.604 0.054 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 16 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +87: Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -313527,16 +313575,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data -87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. @@ -313546,6 +313584,16 @@ 87: 87: 87: There were 3 NOTEs +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -313563,16 +313611,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.024 0.012 198.0 +87: Time: 0.007 0.004 195.4 87: (ns/day) (hour/ns) -87: Performance: 121.581 0.197 +87: Performance: 390.603 0.061 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -87: odicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -313590,7 +313638,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -313601,6 +313648,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: COM removal frequency is set to (5). @@ -313628,16 +313676,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.028 0.014 198.5 +87: Time: 0.008 0.004 195.5 87: (ns/day) (hour/ns) -87: Performance: 105.239 0.228 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +87: Performance: 343.956 0.070 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -313655,17 +313703,9 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: COM removal frequency is set to (5). @@ -313676,6 +313716,14 @@ 87: 87: 87: There were 3 NOTEs +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -313693,18 +313741,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.027 0.014 198.5 +87: Time: 0.008 0.004 195.3 87: (ns/day) (hour/ns) -87: Performance: 106.684 0.225 +87: Performance: 344.706 0.070 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (138 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (55 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -313727,11 +313775,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: There were 2 NOTEs -87: -87: There was 1 WARNING 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -313742,6 +313785,11 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs +87: +87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -313759,13 +313807,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 43 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.023 0.011 198.2 +87: Time: 0.009 0.004 195.9 87: (ns/day) (hour/ns) -87: Performance: 129.046 0.186 +87: Performance: 336.764 0.071 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -313782,16 +313830,16 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: There were 2 NOTEs -87: -87: There was 1 WARNING 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs +87: +87: There was 1 WARNING 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -313819,18 +313867,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.021 0.011 198.3 +87: Time: 0.009 0.004 196.0 87: (ns/day) (hour/ns) -87: Performance: 137.675 0.174 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +87: Performance: 337.854 0.071 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 8 time 0.008 Last energy frame read 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Last energy frame read 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -313883,18 +313931,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 43 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.049 0.025 199.4 +87: Time: 0.005 0.003 193.6 87: (ns/day) (hour/ns) -87: Performance: 59.947 0.400 +87: Performance: 537.386 0.045 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +87: Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +87: Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -313916,7 +313964,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -313927,6 +313974,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: @@ -313948,16 +313996,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.031 0.016 198.7 +87: Time: 0.007 0.004 196.9 87: (ns/day) (hour/ns) -87: Performance: 93.994 0.255 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +87: Performance: 411.145 0.058 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -313981,7 +314029,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -313992,6 +314039,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: @@ -314013,16 +314061,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.027 0.014 195.2 +87: Time: 0.007 0.004 196.9 87: (ns/day) (hour/ns) -87: Performance: 108.132 0.222 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +87: Performance: 412.701 0.058 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -314046,7 +314094,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -314055,6 +314102,7 @@ 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: This run will generate roughly 0 Mb of data 87: @@ -314078,18 +314126,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.017 0.009 198.6 +87: Time: 0.009 0.005 197.6 87: (ns/day) (hour/ns) -87: Performance: 171.397 0.140 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +87: Performance: 317.287 0.076 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (136 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (52 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -314106,7 +314154,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -314117,6 +314164,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -314136,13 +314184,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 43 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.026 0.013 198.9 +87: Time: 0.007 0.004 196.9 87: (ns/day) (hour/ns) -87: Performance: 111.972 0.214 +87: Performance: 407.285 0.059 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -314188,18 +314236,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 43 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.026 0.013 199.0 +87: Time: 0.006 0.003 195.1 87: (ns/day) (hour/ns) -87: Performance: 112.215 0.214 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +87: Performance: 515.164 0.047 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314214,9 +314262,12 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: +87: +87: There were 2 NOTEs 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -314224,9 +314275,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -314244,18 +314292,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 44 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.028 0.014 199.0 +87: Time: 0.006 0.003 194.4 87: (ns/day) (hour/ns) -87: Performance: 104.038 0.231 +87: Performance: 508.174 0.047 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +87: Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +87: Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314301,16 +314349,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.023 0.011 198.3 +87: Time: 0.006 0.003 195.8 87: (ns/day) (hour/ns) -87: Performance: 127.950 0.188 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +87: Performance: 443.352 0.054 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -314328,9 +314376,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: There were 2 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -314339,8 +314384,11 @@ 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -314358,16 +314406,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.019 0.009 198.3 +87: Time: 0.006 0.003 195.7 87: (ns/day) (hour/ns) -87: Performance: 155.040 0.155 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file -87: odicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +87: Performance: 460.295 0.052 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -314385,6 +314433,7 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -314394,10 +314443,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: 87: There were 2 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -314415,18 +314463,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.024 0.012 199.0 +87: Time: 0.006 0.003 194.6 87: (ns/day) (hour/ns) -87: Performance: 122.107 0.197 +87: Performance: 462.941 0.052 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (117 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (45 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -314473,13 +314521,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 43 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.017 0.009 198.5 +87: Time: 0.008 0.004 197.3 87: (ns/day) (hour/ns) -87: Performance: 169.368 0.142 +87: Performance: 382.159 0.063 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -314497,6 +314545,8 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: There were 2 NOTEs +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -314506,8 +314556,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -314525,18 +314573,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 43 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.006 197.3 +87: Time: 0.006 0.003 195.6 87: (ns/day) (hour/ns) -87: Performance: 252.261 0.095 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +87: Performance: 463.377 0.052 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 5 time 0.005 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 7 time 0.007 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Last energy frame read 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314581,18 +314629,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 44 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.017 0.008 198.5 +87: Time: 0.005 0.003 194.4 87: (ns/day) (hour/ns) -87: Performance: 174.208 0.138 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -87: odicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +87: Performance: 540.521 0.044 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +87: Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314638,13 +314686,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.021 0.010 198.5 +87: Time: 0.007 0.004 195.0 87: (ns/day) (hour/ns) -87: Performance: 140.376 0.171 +87: Performance: 385.182 0.062 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file @@ -314667,7 +314715,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: @@ -314676,6 +314723,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -314695,13 +314743,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 197.1 +87: Time: 0.006 0.003 196.7 87: (ns/day) (hour/ns) -87: Performance: 176.400 0.136 +87: Performance: 445.371 0.054 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file @@ -314722,7 +314770,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -314733,6 +314780,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -314752,18 +314800,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.017 0.009 198.3 +87: Time: 0.008 0.004 197.0 87: (ns/day) (hour/ns) -87: Performance: 171.690 0.140 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +87: Performance: 382.206 0.063 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (95 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (47 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -314815,13 +314863,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 44 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.024 0.012 198.6 +87: Time: 0.008 0.004 197.4 87: (ns/day) (hour/ns) -87: Performance: 120.867 0.199 +87: Performance: 378.764 0.063 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -314872,18 +314920,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 43 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.021 0.010 199.2 +87: Time: 0.005 0.003 196.4 87: (ns/day) (hour/ns) -87: Performance: 142.422 0.169 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +87: Performance: 551.456 0.044 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.003 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.003 Reading energy frame 9 time 0.009 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 10 time 0.010 Reading energy frame 5 time 0.005 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 5 time 0.005 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 8 time 0.008 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +87: Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +87: Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 0 time 0.000 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314905,7 +314953,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: @@ -314914,6 +314961,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: COM removal frequency is set to (5). @@ -314941,18 +314989,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 199.0 +87: Time: 0.006 0.003 196.9 87: (ns/day) (hour/ns) -87: Performance: 166.809 0.144 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +87: Performance: 451.921 0.053 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +87: Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +87: Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315011,16 +315059,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.025 0.012 198.9 +87: Time: 0.008 0.004 197.5 87: (ns/day) (hour/ns) -87: Performance: 118.455 0.203 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +87: Performance: 355.016 0.068 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -315043,6 +315091,16 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -315054,16 +315112,6 @@ 87: 87: 87: There were 4 NOTEs -87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -315081,16 +315129,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.028 0.014 199.1 +87: Time: 0.008 0.004 197.3 87: (ns/day) (hour/ns) -87: Performance: 104.253 0.230 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +87: Performance: 386.026 0.062 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -315113,12 +315161,18 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. @@ -315128,12 +315182,6 @@ 87: 87: 87: There were 4 NOTEs -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -315151,18 +315199,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.032 0.016 199.3 +87: Time: 0.007 0.003 196.9 87: (ns/day) (hour/ns) -87: Performance: 92.507 0.259 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +87: Performance: 441.921 0.054 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (120 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (48 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -315190,7 +315238,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -315199,6 +315246,7 @@ 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: This run will generate roughly 0 Mb of data 87: @@ -315222,13 +315270,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 43 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.019 0.010 199.1 +87: Time: 0.007 0.004 197.0 87: (ns/day) (hour/ns) -87: Performance: 150.659 0.159 +87: Performance: 412.425 0.058 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -315255,9 +315303,13 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 3 NOTEs +87: +87: There was 1 WARNING 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: @@ -315265,10 +315317,6 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -315287,18 +315335,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 43 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.023 0.012 199.2 +87: Time: 0.006 0.003 194.5 87: (ns/day) (hour/ns) -87: Performance: 125.836 0.191 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +87: Performance: 480.696 0.050 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +87: Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +87: Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 0 time 0.000 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315326,6 +315374,10 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: There were 3 NOTEs +87: +87: There was 1 WARNING +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -315335,10 +315387,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -315356,18 +315404,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 44 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 198.2 +87: Time: 0.005 0.003 193.5 87: (ns/day) (hour/ns) -87: Performance: 176.947 0.136 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +87: Performance: 518.721 0.046 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +87: Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315394,7 +315442,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -315402,13 +315449,14 @@ 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING -87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 3 NOTEs +87: +87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -315426,13 +315474,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.019 0.009 199.1 +87: Time: 0.006 0.003 196.6 87: (ns/day) (hour/ns) -87: Performance: 155.231 0.155 +87: Performance: 445.419 0.054 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file @@ -315496,16 +315544,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.027 0.014 199.1 +87: Time: 0.007 0.003 196.5 87: (ns/day) (hour/ns) -87: Performance: 106.551 0.225 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +87: Performance: 437.791 0.055 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -315534,6 +315582,7 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -315544,7 +315593,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 3 NOTEs 87: @@ -315566,18 +315614,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.075 0.038 199.6 +87: Time: 0.007 0.003 195.7 87: (ns/day) (hour/ns) -87: Performance: 39.050 0.615 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +87: Performance: 433.021 0.055 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (139 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (46 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -315599,9 +315647,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: There were 3 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -315612,6 +315657,9 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -315629,13 +315677,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 43 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.020 0.010 199.1 +87: Time: 0.007 0.004 197.0 87: (ns/day) (hour/ns) -87: Performance: 147.851 0.162 +87: Performance: 411.406 0.058 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -315686,18 +315734,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 43 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 198.4 +87: Time: 0.006 0.003 196.2 87: (ns/day) (hour/ns) -87: Performance: 180.962 0.133 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +87: Performance: 493.005 0.049 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +87: Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +87: Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315719,8 +315767,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: There were 3 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -315730,6 +315776,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -315747,18 +315795,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 44 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 198.5 +87: Time: 0.005 0.003 194.5 87: (ns/day) (hour/ns) -87: Performance: 157.762 0.152 +87: Performance: 544.438 0.044 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_Peri Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 odicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -87: Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.004 Reading energy frame 3 time 0.012 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +87: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315809,16 +315857,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.027 0.013 199.2 +87: Time: 0.007 0.004 196.2 87: (ns/day) (hour/ns) -87: Performance: 110.321 0.218 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +87: Performance: 389.197 0.062 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -315845,8 +315893,6 @@ 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: -87: There were 3 NOTEs -87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -315854,6 +315900,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -315875,12 +315923,12 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 199.0 +87: Time: 0.008 0.004 196.7 87: (ns/day) (hour/ns) -87: Performance: 202.129 0.119 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +87: Performance: 353.742 0.068 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -315903,7 +315951,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -315914,6 +315961,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -315933,18 +315981,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 198.8 +87: Time: 0.007 0.004 196.6 87: (ns/day) (hour/ns) -87: Performance: 201.864 0.119 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +87: Performance: 418.277 0.057 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (96 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (47 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -315966,6 +316014,7 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -315976,7 +316025,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -315996,13 +316044,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 44 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.019 0.009 198.2 +87: Time: 0.009 0.004 197.4 87: (ns/day) (hour/ns) -87: Performance: 156.593 0.153 +87: Performance: 332.430 0.072 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -316023,7 +316071,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -316034,6 +316081,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -316053,18 +316101,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 43 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.007 191.6 +87: Time: 0.005 0.003 195.8 87: (ns/day) (hour/ns) -87: Performance: 222.830 0.108 +87: Performance: 541.234 0.044 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -87: Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -87: Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +87: Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +87: Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 1 time 0.001 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -316084,7 +316132,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -316095,6 +316142,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -316114,18 +316162,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 44 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 195.7 +87: Time: 0.006 0.003 195.2 87: (ns/day) (hour/ns) -87: Performance: 247.071 0.097 +87: Performance: 500.963 0.048 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -87: Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -87: Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Last energy frame read 4 time 0.016 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +87: Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +87: Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -316176,16 +316224,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 198.0 +87: Time: 0.007 0.003 196.6 87: (ns/day) (hour/ns) -87: Performance: 164.539 0.146 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +87: Performance: 433.539 0.055 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -316203,14 +316251,12 @@ 87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 87: 1 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: There were 3 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -316221,6 +316267,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -316238,13 +316286,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.026 0.013 198.8 +87: Time: 0.008 0.004 197.1 87: (ns/day) (hour/ns) -87: Performance: 114.135 0.210 +87: Performance: 371.254 0.065 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file @@ -316270,7 +316318,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -316278,11 +316325,12 @@ 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: -87: -87: There were 3 NOTEs 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -316300,18 +316348,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.019 0.009 199.1 +87: Time: 0.007 0.003 196.0 87: (ns/day) (hour/ns) -87: Performance: 155.470 0.154 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +87: Performance: 436.056 0.055 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (111 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (47 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -316332,8 +316380,6 @@ 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: -87: There were 2 NOTEs -87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -316341,6 +316387,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -316358,13 +316406,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 43 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.020 0.010 199.1 +87: Time: 0.007 0.003 197.2 87: (ns/day) (hour/ns) -87: Performance: 148.278 0.162 +87: Performance: 433.478 0.055 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -316380,19 +316428,19 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: -87: -87: There were 2 NOTEs 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -316410,18 +316458,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 43 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 198.5 +87: Time: 0.005 0.003 196.4 87: (ns/day) (hour/ns) -87: Performance: 234.694 0.102 +87: Performance: 583.169 0.041 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -87: Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.002 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +87: Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -316436,16 +316484,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -316457,6 +316495,16 @@ 87: 87: 87: There were 3 NOTEs +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -316474,18 +316522,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 43 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 199.1 +87: Time: 0.005 0.002 196.2 87: (ns/day) (hour/ns) -87: Performance: 165.345 0.145 +87: Performance: 607.344 0.040 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +87: Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -316501,7 +316549,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -316512,6 +316559,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: COM removal frequency is set to (5). @@ -316539,16 +316587,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 199.0 +87: Time: 0.007 0.003 197.3 87: (ns/day) (hour/ns) -87: Performance: 164.101 0.146 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +87: Performance: 438.398 0.055 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -316568,17 +316616,17 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupliNote that mdrun will redetermine rlist based on the actual pair-list setup +87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: ng_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 100. 87: Note that this will require additional global communication steps, @@ -316604,13 +316652,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.033 0.016 199.4 +87: Time: 0.006 0.003 197.1 87: (ns/day) (hour/ns) -87: Performance: 89.247 0.269 +87: Performance: 465.935 0.052 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file @@ -316631,7 +316679,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -316642,6 +316689,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: COM removal frequency is set to (5). @@ -316669,18 +316717,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.034 0.017 199.5 +87: Time: 0.006 0.003 197.3 87: (ns/day) (hour/ns) -87: Performance: 85.119 0.282 +87: Performance: 450.303 0.053 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (113 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (44 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -316703,7 +316751,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -316713,11 +316760,12 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: +87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: 87: There were 2 NOTEs 87: 87: There was 1 WARNING -87: -87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -316735,13 +316783,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 43 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.025 0.013 199.4 +87: Time: 0.007 0.004 197.3 87: (ns/day) (hour/ns) -87: Performance: 117.329 0.205 +87: Performance: 399.131 0.060 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -316773,11 +316821,11 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: +87: This run will generate roughly 0 Mb of data 87: 87: There were 2 NOTEs 87: 87: There was 1 WARNING -87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -316795,18 +316843,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 43 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.007 198.8 +87: Time: 0.006 0.003 195.7 87: (ns/day) (hour/ns) -87: Performance: 225.440 0.106 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file +87: Performance: 489.713 0.049 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 5 time 0.005 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 5 time 0.005 Reading energy frame 11 time 0.011 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Last energy frame read 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file +87: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -316831,17 +316879,17 @@ 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: +87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: 87: There were 2 NOTEs 87: 87: There was 1 WARNING -87: -87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -316859,18 +316907,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 198.9 +87: Time: 0.006 0.003 194.8 87: (ns/day) (hour/ns) -87: Performance: 212.456 0.113 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file +87: Performance: 470.167 0.051 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -87: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file +87: Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file +87: Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -316892,7 +316940,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -316900,13 +316947,14 @@ 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: 87: There was 1 WARNING -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -316924,16 +316972,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 198.9 +87: Time: 0.006 0.003 196.8 87: (ns/day) (hour/ns) -87: Performance: 201.683 0.119 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file +87: Performance: 452.087 0.053 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -316989,16 +317037,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.024 0.012 199.4 +87: Time: 0.007 0.003 197.0 87: (ns/day) (hour/ns) -87: Performance: 124.201 0.193 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file +87: Performance: 421.583 0.057 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -317054,18 +317102,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.017 0.008 198.5 +87: Time: 0.007 0.003 196.7 87: (ns/day) (hour/ns) -87: Performance: 174.558 0.137 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file +87: Performance: 435.116 0.055 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (95 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (46 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -317082,7 +317130,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -317093,6 +317140,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -317112,13 +317160,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 44 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.022 0.011 199.3 +87: Time: 0.007 0.004 197.4 87: (ns/day) (hour/ns) -87: Performance: 133.688 0.180 +87: Performance: 388.375 0.062 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -317144,9 +317192,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: There were 2 NOTEs -87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -317164,18 +317212,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 43 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.006 198.6 +87: Time: 0.005 0.003 195.8 87: (ns/day) (hour/ns) -87: Performance: 232.998 0.103 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file +87: Performance: 533.062 0.045 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 8 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file +87: Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file +87: Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -317220,18 +317268,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 44 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.027 0.014 199.4 +87: Time: 0.005 0.003 193.1 87: (ns/day) (hour/ns) -87: Performance: 106.852 0.225 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file +87: Performance: 516.547 0.046 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -87: Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -317247,7 +317295,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -317258,6 +317305,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -317277,16 +317325,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.021 0.010 199.2 +87: Time: 0.006 0.003 196.8 87: (ns/day) (hour/ns) -87: Performance: 140.308 0.171 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file +87: Performance: 454.489 0.053 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -317334,16 +317382,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.020 0.010 199.2 +87: Time: 0.006 0.003 196.8 87: (ns/day) (hour/ns) -87: Performance: 147.217 0.163 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file +87: Performance: 456.408 0.053 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -317356,14 +317404,12 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: There were 2 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -317374,6 +317420,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -317391,18 +317439,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.021 0.010 197.6 +87: Time: 0.008 0.004 196.7 87: (ns/day) (hour/ns) -87: Performance: 140.994 0.170 +87: Performance: 366.626 0.065 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (103 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (47 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -317429,9 +317477,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 2 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -317449,13 +317497,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 43 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.023 0.012 198.5 +87: Time: 0.008 0.004 197.4 87: (ns/day) (hour/ns) -87: Performance: 126.637 0.190 +87: Performance: 384.089 0.062 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -317471,7 +317519,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -317482,6 +317529,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -317501,18 +317549,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 42 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.023 0.012 197.9 +87: Time: 0.005 0.003 193.7 87: (ns/day) (hour/ns) -87: Performance: 125.492 0.191 +87: Performance: 526.389 0.046 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -87: Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.003 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.003 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 4 time 0.004 Reading energy frame 10 time 0.010 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 11 time 0.011 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 14 time 0.014 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Last energy frame read 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -317557,17 +317605,17 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.008 198.6 +87: Time: 0.006 0.003 196.6 87: (ns/day) (hour/ns) -87: Performance: 193.690 0.124 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file +87: Performance: 492.907 0.049 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_Peri Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 odicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -317584,7 +317632,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -317595,6 +317642,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -317614,13 +317662,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.020 0.010 198.4 +87: Time: 0.007 0.004 197.1 87: (ns/day) (hour/ns) -87: Performance: 147.398 0.163 +87: Performance: 408.690 0.059 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file @@ -317643,7 +317691,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: @@ -317652,6 +317699,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -317671,13 +317719,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.026 0.013 198.7 +87: Time: 0.007 0.004 197.0 87: (ns/day) (hour/ns) -87: Performance: 111.124 0.216 +87: Performance: 409.927 0.059 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file @@ -317693,14 +317741,12 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: There were 2 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -317711,6 +317757,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -317728,18 +317776,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.020 0.010 198.3 +87: Time: 0.007 0.004 197.1 87: (ns/day) (hour/ns) -87: Performance: 148.844 0.161 +87: Performance: 417.102 0.058 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (122 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (47 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -317793,18 +317841,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.2%. -87: The balanceable part of the MD step is 60%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.7%. +87: Average load imbalance: 0.9%. +87: The balanceable part of the MD step is 56%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 39 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.022 0.011 197.7 +87: Time: 0.008 0.004 195.5 87: (ns/day) (hour/ns) -87: Performance: 132.623 0.181 +87: Performance: 352.891 0.068 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -317827,8 +317875,6 @@ 87: determining the Verlet buffer size 87: 87: -87: There were 3 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -317838,6 +317884,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -317857,23 +317905,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.6%. -87: The balanceable part of the MD step is 56%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.9%. +87: Average load imbalance: 1.0%. +87: The balanceable part of the MD step is 59%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: -87: NOTE: 42 % of the run time was spent communicating energies, +87: NOTE: 39 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.019 0.010 197.7 +87: Time: 0.006 0.003 194.0 87: (ns/day) (hour/ns) -87: Performance: 149.851 0.160 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file +87: Performance: 450.566 0.053 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 7 time 0.007 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 9 time 0.009 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file +87: Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file +87: Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -317895,6 +317943,14 @@ 87: determining the Verlet buffer size 87: 87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 4. @@ -317905,14 +317961,6 @@ 87: 87: There were 4 NOTEs 87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -317933,24 +317981,24 @@ 87: 87: Dynamic load balancing report: 87: DLB was turned on during the run due to measured imbalance. -87: Average load imbalance: 9.7%. -87: The balanceable part of the MD step is 44%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 4.3%. +87: Average load imbalance: 5.0%. +87: The balanceable part of the MD step is 50%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.5%. 87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 87: 87: -87: NOTE: 43 % of the run time was spent communicating energies, +87: NOTE: 39 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 197.2 +87: Time: 0.006 0.003 193.4 87: (ns/day) (hour/ns) -87: Performance: 161.863 0.148 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file +87: Performance: 469.343 0.051 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file +87: Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file +87: Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -317966,12 +318014,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: -87: NVE simulation: will use the initial temperature of 68.810 K for -87: determining the Verlet buffer size -87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: @@ -317982,6 +318024,12 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: +87: NVE simulation: will use the initial temperature of 68.810 K for +87: determining the Verlet buffer size +87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: COM removal frequency is set to (5). @@ -318010,28 +318058,22 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was turned on during the run due to measured imbalance. -87: Average load imbalance: 13.5%. -87: The balanceable part of the MD step is 44%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 6.0%. -87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +87: DLB was off during the run due to low measured imbalance. +87: Average load imbalance: 2.2%. +87: The balanceable part of the MD step is 48%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: -87: NOTE: 6.0 % of the available CPU time was lost due to load imbalance -87: in the domain decomposition. -87: You can consider manually changing the decomposition (option -dd); -87: e.g. by using fewer domains along the box dimension in which there is -87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 42 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.026 0.013 198.4 +87: Time: 0.009 0.004 194.7 87: (ns/day) (hour/ns) -87: Performance: 111.947 0.214 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file +87: Performance: 335.663 0.072 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -318056,16 +318098,6 @@ 87: determining the Verlet buffer size 87: 87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data -87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 100. @@ -318075,6 +318107,16 @@ 87: 87: 87: There were 4 NOTEs +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -318093,20 +318135,19 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was turned on during the run due to measured imbalance. -87: Average load imbalance: 10.0%. -87: The balanceable part of the MD step is 45%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 4.6%. -87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +87: DLB was off during the run due to low measured imbalance. +87: Average load imbalance: 2.3%. +87: The balanceable part of the MD step is 47%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.1%. 87: 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 42 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.034 0.017 198.7 +87: Time: 0.009 0.005 195.0 87: (ns/day) (hour/ns) -87: Performance: 84.904 0.283 +87: Performance: 321.786 0.075 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file @@ -318127,12 +318168,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: -87: NVE simulation: will use the initial temperature of 68.810 K for -87: determining the Verlet buffer size -87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: @@ -318142,6 +318177,14 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: +87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: +87: NVE simulation: will use the initial temperature of 68.810 K for +87: determining the Verlet buffer size +87: +87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 100. @@ -318151,8 +318194,6 @@ 87: 87: 87: There were 4 NOTEs -87: -87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -318171,25 +318212,24 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was turned on during the run due to measured imbalance. -87: Average load imbalance: 7.1%. -87: The balanceable part of the MD step is 44%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 3.1%. -87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +87: DLB was off during the run due to low measured imbalance. +87: Average load imbalance: 1.2%. +87: The balanceable part of the MD step is 49%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 42 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.034 0.018 194.1 +87: Time: 0.008 0.004 194.8 87: (ns/day) (hour/ns) -87: Performance: 83.624 0.287 +87: Performance: 349.032 0.069 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (125 ms) +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (49 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -318219,10 +318259,6 @@ 87: determining the Verlet buffer size 87: 87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -318232,6 +318268,10 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs +87: +87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -318250,20 +318290,19 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was turned on during the run due to measured imbalance. -87: Average load imbalance: 4.1%. -87: The balanceable part of the MD step is 58%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 2.4%. -87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +87: DLB was off during the run due to low measured imbalance. +87: Average load imbalance: 0.8%. +87: The balanceable part of the MD step is 60%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 40 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.030 0.015 198.0 +87: Time: 0.009 0.004 195.7 87: (ns/day) (hour/ns) -87: Performance: 97.936 0.245 +87: Performance: 328.618 0.073 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -318280,6 +318319,11 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -318287,15 +318331,6 @@ 87: determining the Verlet buffer size 87: 87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -318305,6 +318340,10 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs +87: +87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -318324,23 +318363,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.9%. -87: The balanceable part of the MD step is 61%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.8%. +87: Average load imbalance: 0.7%. +87: The balanceable part of the MD step is 59%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.4%. 87: 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 40 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.029 0.015 198.1 +87: Time: 0.007 0.004 194.5 87: (ns/day) (hour/ns) -87: Performance: 99.588 0.241 +87: Performance: 393.497 0.061 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -318356,6 +318395,11 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -318363,15 +318407,6 @@ 87: determining the Verlet buffer size 87: 87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -318381,6 +318416,10 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs +87: +87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -318399,25 +318438,24 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was turned on during the run due to measured imbalance. -87: Average load imbalance: 3.8%. +87: DLB was off during the run due to low measured imbalance. +87: Average load imbalance: 1.4%. 87: The balanceable part of the MD step is 55%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 2.1%. -87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 42 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.033 0.016 198.0 +87: Time: 0.008 0.004 195.1 87: (ns/day) (hour/ns) -87: Performance: 89.301 0.269 +87: Performance: 351.994 0.068 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file -87: Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -87: Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 0 time 0.000 Reading energy frame 16 time 0.016 Reading energy frame 0 time 0.000 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file +87: Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file +87: Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -318434,16 +318472,6 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: -87: NVE simulation: will use the initial temperature of 68.810 K for -87: determining the Verlet buffer size -87: -87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' @@ -318459,6 +318487,16 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: +87: NVE simulation: will use the initial temperature of 68.810 K for +87: determining the Verlet buffer size +87: +87: +87: There were 3 NOTEs +87: +87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -318478,21 +318516,21 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.7%. -87: The balanceable part of the MD step is 56%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.5%. +87: Average load imbalance: 1.6%. +87: The balanceable part of the MD step is 53%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.9%. 87: 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 43 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.034 0.017 198.2 +87: Time: 0.009 0.005 195.2 87: (ns/day) (hour/ns) -87: Performance: 86.437 0.278 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file +87: Performance: 319.765 0.075 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -318516,12 +318554,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: -87: NVE simulation: will use the initial temperature of 68.810 K for -87: determining the Verlet buffer size -87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: @@ -318532,6 +318564,12 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: +87: NVE simulation: will use the initial temperature of 68.810 K for +87: determining the Verlet buffer size +87: 87: 87: There were 3 NOTEs 87: @@ -318554,23 +318592,22 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was turned on during the run due to measured imbalance. -87: Average load imbalance: 9.4%. -87: The balanceable part of the MD step is 50%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 4.7%. -87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +87: DLB was off during the run due to low measured imbalance. +87: Average load imbalance: 1.9%. +87: The balanceable part of the MD step is 52%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 42 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.041 0.020 199.0 +87: Time: 0.009 0.005 193.4 87: (ns/day) (hour/ns) -87: Performance: 71.953 0.334 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file +87: Performance: 320.164 0.075 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -318596,14 +318633,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -318611,9 +318640,17 @@ 87: determining the Verlet buffer size 87: 87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: 87: There were 3 NOTEs 87: 87: There was 1 WARNING +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -318632,25 +318669,24 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was turned on during the run due to measured imbalance. -87: Average load imbalance: 7.1%. -87: The balanceable part of the MD step is 44%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 3.1%. -87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +87: DLB was off during the run due to low measured imbalance. +87: Average load imbalance: 2.1%. +87: The balanceable part of the MD step is 53%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.1%. 87: 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 42 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.036 0.018 198.8 +87: Time: 0.009 0.004 194.8 87: (ns/day) (hour/ns) -87: Performance: 81.221 0.295 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file +87: Performance: 334.288 0.072 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (158 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (51 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -318674,6 +318710,8 @@ 87: determining the Verlet buffer size 87: 87: +87: There were 3 NOTEs +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -318682,8 +318720,6 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: There were 3 NOTEs -87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -318704,18 +318740,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.9%. -87: The balanceable part of the MD step is 55%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.6%. +87: Average load imbalance: 1.9%. +87: The balanceable part of the MD step is 62%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.2%. 87: 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 41 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.045 0.023 198.4 +87: Time: 0.011 0.006 195.5 87: (ns/day) (hour/ns) -87: Performance: 64.367 0.373 +87: Performance: 262.544 0.091 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -318740,6 +318776,8 @@ 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: +87: There were 3 NOTEs +87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -318747,8 +318785,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -318768,23 +318804,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 5.8%. -87: The balanceable part of the MD step is 34%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.9%. +87: Average load imbalance: 1.6%. +87: The balanceable part of the MD step is 57%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.9%. 87: 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 40 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.026 0.013 195.3 +87: Time: 0.008 0.004 193.6 87: (ns/day) (hour/ns) -87: Performance: 110.117 0.218 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file +87: Performance: 351.652 0.068 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file +87: Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file +87: Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -318799,6 +318835,8 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -318808,8 +318846,6 @@ 87: 87: There were 3 NOTEs 87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -318836,23 +318872,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.8%. -87: The balanceable part of the MD step is 55%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.0%. +87: Average load imbalance: 0.9%. +87: The balanceable part of the MD step is 52%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: -87: NOTE: 28 % of the run time was spent communicating energies, +87: NOTE: 40 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.041 0.021 198.7 +87: Time: 0.007 0.004 193.9 87: (ns/day) (hour/ns) -87: Performance: 70.927 0.338 +87: Performance: 394.619 0.061 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file -87: Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -87: Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -318868,12 +318904,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: -87: NVE simulation: will use the initial temperature of 68.810 K for -87: determining the Verlet buffer size -87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: @@ -318883,9 +318913,15 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: There were 3 NOTEs -87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: +87: NVE simulation: will use the initial temperature of 68.810 K for +87: determining the Verlet buffer size +87: +87: +87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -318905,18 +318941,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 4.5%. -87: The balanceable part of the MD step is 28%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.3%. +87: Average load imbalance: 2.1%. +87: The balanceable part of the MD step is 53%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.1%. 87: 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 42 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.046 0.023 198.1 +87: Time: 0.008 0.004 194.3 87: (ns/day) (hour/ns) -87: Performance: 63.487 0.378 +87: Performance: 340.807 0.070 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file @@ -318935,14 +318971,6 @@ 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: -87: NVE simulation: will use the initial temperature of 68.810 K for -87: determining the Verlet buffer size -87: -87: -87: There were 3 NOTEs 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: @@ -318955,6 +318983,14 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: +87: NVE simulation: will use the initial temperature of 68.810 K for +87: determining the Verlet buffer size +87: +87: +87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -318974,18 +319010,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.2%. -87: The balanceable part of the MD step is 31%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.4%. +87: Average load imbalance: 1.6%. +87: The balanceable part of the MD step is 54%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.9%. 87: 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 42 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.072 0.037 196.8 +87: Time: 0.008 0.004 195.1 87: (ns/day) (hour/ns) -87: Performance: 39.923 0.601 +87: Performance: 340.948 0.070 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file @@ -319021,9 +319057,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: There were 3 NOTEs -87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -319043,23 +319079,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.1%. -87: The balanceable part of the MD step is 48%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.5%. +87: Average load imbalance: 1.9%. +87: The balanceable part of the MD step is 50%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 44 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.028 0.014 197.4 +87: Time: 0.011 0.006 195.9 87: (ns/day) (hour/ns) -87: Performance: 102.043 0.235 +87: Performance: 266.335 0.090 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (192 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (56 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -319078,6 +319114,8 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: +87: There were 2 NOTEs 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -319087,8 +319125,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -319107,9 +319143,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.039 0.020 198.2 +87: Time: 0.009 0.004 195.3 87: (ns/day) (hour/ns) -87: Performance: 74.972 0.320 +87: Performance: 327.299 0.073 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -319156,14 +319192,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.020 0.010 197.7 +87: Time: 0.007 0.003 192.6 87: (ns/day) (hour/ns) -87: Performance: 142.078 0.169 +87: Performance: 428.176 0.056 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 6 time 0.006 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file +87: Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file +87: Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 0 time 0.000 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Last energy frame read 16 time 0.016 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -319188,8 +319224,6 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. @@ -319199,6 +319233,8 @@ 87: 87: 87: There were 3 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -319217,14 +319253,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.008 196.4 +87: Time: 0.006 0.003 191.7 87: (ns/day) (hour/ns) -87: Performance: 191.895 0.125 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file +87: Performance: 476.071 0.050 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -87: Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 0 time 0.000 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file +87: Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file +87: Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -319240,7 +319276,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -319251,6 +319286,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 87: COM removal frequency is set to (5). @@ -319279,12 +319315,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.027 0.014 189.9 +87: Time: 0.009 0.004 194.7 87: (ns/day) (hour/ns) -87: Performance: 103.364 0.232 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file +87: Performance: 329.056 0.073 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -319297,8 +319333,15 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. @@ -319308,6 +319351,14 @@ 87: 87: 87: There were 3 NOTEs +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -319320,33 +319371,18 @@ 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.026 0.013 198.3 +87: Time: 0.008 0.004 194.3 87: (ns/day) (hour/ns) -87: Performance: 109.924 0.218 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file +87: Performance: 341.288 0.070 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -319359,22 +319395,12 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: -87: COM removal frequency is set to (5). -87: Other settings require a global communication frequency of 2. -87: Note that this will require additional global communication steps, -87: which will reduce performance when using multiple ranks. -87: Consider setting nstcomm to a multiple of 2. -87: -87: -87: There were 3 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -319384,6 +319410,16 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: +87: COM removal frequency is set to (5). +87: Other settings require a global communication frequency of 2. +87: Note that this will require additional global communication steps, +87: which will reduce performance when using multiple ranks. +87: Consider setting nstcomm to a multiple of 2. +87: +87: +87: There were 3 NOTEs +87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -319403,14 +319439,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.032 0.016 198.3 +87: Time: 0.008 0.004 193.2 87: (ns/day) (hour/ns) -87: Performance: 89.911 0.267 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file +87: Performance: 369.540 0.065 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (136 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (50 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -319435,6 +319471,10 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: There were 2 NOTEs +87: +87: There was 1 WARNING +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -319444,10 +319484,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs -87: -87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -319466,9 +319502,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.040 0.020 198.9 +87: Time: 0.010 0.005 195.4 87: (ns/day) (hour/ns) -87: Performance: 73.933 0.325 +87: Performance: 295.444 0.081 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -319500,11 +319536,11 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: +87: This run will generate roughly 0 Mb of data +87: 87: There were 2 NOTEs 87: 87: There was 1 WARNING -87: -87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -319523,14 +319559,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.025 0.013 198.3 +87: Time: 0.007 0.004 192.5 87: (ns/day) (hour/ns) -87: Performance: 116.025 0.207 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file +87: Performance: 396.882 0.060 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 7 time 0.007 Reading energy frame 2 time 0.002 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.002 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Last energy frame read 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -319561,11 +319597,11 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 2 NOTEs 87: 87: There was 1 WARNING +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -319584,14 +319620,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.022 0.011 198.1 +87: Time: 0.007 0.004 193.5 87: (ns/day) (hour/ns) -87: Performance: 129.822 0.185 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file +87: Performance: 388.522 0.062 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -87: Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 0 time 0.000 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 0 time 0.000 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file +87: Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file +87: Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 0 time 0.000 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -319623,11 +319659,11 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 2 NOTEs 87: 87: There was 1 WARNING +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -319646,12 +319682,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.030 0.015 198.4 +87: Time: 0.008 0.004 194.3 87: (ns/day) (hour/ns) -87: Performance: 98.491 0.244 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file +87: Performance: 340.722 0.070 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -319708,12 +319744,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.034 0.017 198.4 +87: Time: 0.008 0.004 193.5 87: (ns/day) (hour/ns) -87: Performance: 85.569 0.280 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file +87: Performance: 335.143 0.072 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -319747,11 +319783,11 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: +87: This run will generate roughly 0 Mb of data +87: 87: There were 2 NOTEs 87: 87: There was 1 WARNING -87: -87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -319770,14 +319806,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.027 0.014 196.6 +87: Time: 0.008 0.004 193.8 87: (ns/day) (hour/ns) -87: Performance: 106.121 0.226 +87: Performance: 348.874 0.069 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (129 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (52 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -319825,9 +319861,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.027 0.014 198.2 +87: Time: 0.009 0.005 195.5 87: (ns/day) (hour/ns) -87: Performance: 107.345 0.224 +87: Performance: 315.701 0.076 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -319853,9 +319889,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: There were 2 NOTEs -87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -319874,14 +319910,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.023 0.012 198.0 +87: Time: 0.007 0.004 193.1 87: (ns/day) (hour/ns) -87: Performance: 126.982 0.189 +87: Performance: 386.123 0.062 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.003 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 4 time 0.004 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 6 time 0.006 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file +87: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file +87: Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 1 time 0.001 Reading energy frame 14 time 0.014 Reading energy frame 1 time 0.001 Reading energy frame 14 time 0.014 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -319927,14 +319963,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.024 0.012 198.2 +87: Time: 0.007 0.004 193.7 87: (ns/day) (hour/ns) -87: Performance: 119.119 0.201 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file +87: Performance: 387.483 0.062 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file +87: Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file +87: Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -319960,9 +319996,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 2 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -319981,12 +320017,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.021 0.011 197.7 +87: Time: 0.009 0.004 193.7 87: (ns/day) (hour/ns) -87: Performance: 135.360 0.177 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file +87: Performance: 328.714 0.073 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -320035,12 +320071,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.037 0.019 198.5 +87: Time: 0.008 0.004 193.3 87: (ns/day) (hour/ns) -87: Performance: 77.956 0.308 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file +87: Performance: 339.914 0.071 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -320089,14 +320125,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.028 0.014 198.1 +87: Time: 0.009 0.005 193.8 87: (ns/day) (hour/ns) -87: Performance: 102.913 0.233 +87: Performance: 322.494 0.074 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (169 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (52 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -320144,9 +320180,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.023 0.011 197.9 +87: Time: 0.009 0.005 195.4 87: (ns/day) (hour/ns) -87: Performance: 128.372 0.187 +87: Performance: 313.452 0.077 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -320157,15 +320193,12 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -320175,7 +320208,10 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: +87: There were 2 NOTEs +87: 87: This run will generate roughly 0 Mb of data +87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -320193,14 +320229,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.020 0.011 188.9 +87: Time: 0.007 0.004 193.8 87: (ns/day) (hour/ns) -87: Performance: 135.718 0.177 +87: Performance: 396.091 0.061 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.003 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.003 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 5 time 0.005 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file +87: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file +87: Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Last energy frame read 16 time 0.016 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -320254,14 +320290,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.022 0.011 197.7 +87: Time: 0.007 0.004 193.2 87: (ns/day) (hour/ns) -87: Performance: 131.156 0.183 +87: Performance: 395.049 0.061 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file -87: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -87: Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file +87: Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -320279,16 +320315,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: -87: COM removal frequency is set to (5). -87: Other settings require a global communication frequency of 2. -87: Note that this will require additional global communication steps, -87: which will reduce performance when using multiple ranks. -87: Consider setting nstcomm to a multiple of 2. -87: -87: -87: There were 3 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -320298,6 +320324,16 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: +87: COM removal frequency is set to (5). +87: Other settings require a global communication frequency of 2. +87: Note that this will require additional global communication steps, +87: which will reduce performance when using multiple ranks. +87: Consider setting nstcomm to a multiple of 2. +87: +87: +87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -320316,12 +320352,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 197.2 +87: Time: 0.009 0.005 194.5 87: (ns/day) (hour/ns) -87: Performance: 157.719 0.152 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file +87: Performance: 320.164 0.075 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -320378,12 +320414,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.025 0.013 198.0 +87: Time: 0.009 0.005 194.6 87: (ns/day) (hour/ns) -87: Performance: 114.073 0.210 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file +87: Performance: 307.753 0.078 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -320409,6 +320445,9 @@ 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: COM removal frequency is set to (5). @@ -320419,9 +320458,6 @@ 87: 87: 87: There were 3 NOTEs -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -320440,14 +320476,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.027 0.014 198.2 +87: Time: 0.009 0.005 194.3 87: (ns/day) (hour/ns) -87: Performance: 107.063 0.224 +87: Performance: 322.038 0.075 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (108 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (52 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -320505,9 +320541,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.029 0.015 198.0 +87: Time: 0.011 0.006 196.0 87: (ns/day) (hour/ns) -87: Performance: 99.461 0.241 +87: Performance: 264.267 0.091 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -320564,14 +320600,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.022 0.011 197.4 +87: Time: 0.009 0.004 194.8 87: (ns/day) (hour/ns) -87: Performance: 128.933 0.186 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file +87: Performance: 327.065 0.073 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 6 time 0.006 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 6 time 0.006 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 8 time 0.008 Last energy frame read 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file +87: Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file +87: Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 0 time 0.000 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 1 time 0.001 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -320635,14 +320671,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.029 0.015 190.5 +87: Time: 0.009 0.005 193.3 87: (ns/day) (hour/ns) -87: Performance: 97.971 0.245 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file +87: Performance: 324.934 0.074 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file +87: Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file +87: Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -320668,9 +320704,17 @@ 87: nstpcouple must be equal. Both have been reset to 87: min(nsttcouple,nstpcouple) = 2 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: 87: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: COM removal frequency is set to (5). @@ -320681,14 +320725,6 @@ 87: 87: 87: There were 5 NOTEs -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -320707,12 +320743,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.029 0.015 193.9 +87: Time: 0.010 0.005 194.9 87: (ns/day) (hour/ns) -87: Performance: 97.546 0.246 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file +87: Performance: 298.024 0.081 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -320744,6 +320780,14 @@ 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data +87: 87: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. @@ -320753,14 +320797,6 @@ 87: 87: 87: There were 5 NOTEs -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -320779,12 +320815,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.025 0.013 196.7 +87: Time: 0.010 0.005 194.4 87: (ns/day) (hour/ns) -87: Performance: 114.028 0.210 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file +87: Performance: 285.464 0.084 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -320851,14 +320887,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.025 0.013 192.6 +87: Time: 0.010 0.005 194.5 87: (ns/day) (hour/ns) -87: Performance: 114.703 0.209 +87: Performance: 274.928 0.087 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (124 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (57 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -320885,9 +320921,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 2 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -320906,9 +320942,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.023 0.011 197.5 +87: Time: 0.009 0.005 194.9 87: (ns/day) (hour/ns) -87: Performance: 128.485 0.187 +87: Performance: 312.229 0.077 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -320955,14 +320991,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.021 0.010 196.8 +87: Time: 0.007 0.004 192.5 87: (ns/day) (hour/ns) -87: Performance: 140.006 0.171 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file +87: Performance: 392.070 0.061 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 6 time 0.006 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 6 time 0.006 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file +87: Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file +87: Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 5 time 0.005 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Last energy frame read 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -321008,14 +321044,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.029 0.014 197.6 +87: Time: 0.007 0.004 193.4 87: (ns/day) (hour/ns) -87: Performance: 101.804 0.236 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file +87: Performance: 380.002 0.063 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -321062,12 +321098,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.033 0.017 192.3 +87: Time: 0.010 0.005 194.5 87: (ns/day) (hour/ns) -87: Performance: 84.731 0.283 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file +87: Performance: 297.369 0.081 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -321095,9 +321131,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 2 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -321116,12 +321152,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.029 0.015 197.8 +87: Time: 0.009 0.005 193.6 87: (ns/day) (hour/ns) -87: Performance: 100.279 0.239 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file +87: Performance: 312.728 0.077 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -321149,9 +321185,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 2 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -321170,20 +321206,20 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.034 0.017 198.1 +87: Time: 0.010 0.005 194.3 87: (ns/day) (hour/ns) -87: Performance: 85.654 0.280 +87: Performance: 294.020 0.082 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -87: odicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (127 ms) -87: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (8212 ms total) +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (55 ms) +87: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (1274 ms total) 87: 87: [----------] Global test environment tear-down -87: [==========] 25 tests from 1 test suite ran. (8284 ms total) +87: [==========] 25 tests from 1 test suite ran. (1307 ms total) 87: [ PASSED ] 25 tests. -87/96 Test #87: MdrunCoordinationCouplingTests2Ranks ......... Passed 8.60 sec +87/96 Test #87: MdrunCoordinationCouplingTests2Ranks ......... Passed 1.58 sec test 88 Start 88: MdrunCoordinationConstraintsTests1Rank @@ -321250,9 +321286,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.691 0.691 100.0 +88: Time: 0.005 0.005 99.3 88: (ns/day) (hour/ns) -88: Performance: 2.125 11.296 +88: Performance: 298.493 0.080 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -321286,6 +321322,8 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -321293,8 +321331,6 @@ 88: 88: 88: There were 4 NOTEs -88: -88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -321309,9 +321345,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.312 0.312 100.0 +88: Time: 0.003 0.003 98.8 88: (ns/day) (hour/ns) -88: Performance: 4.711 5.094 +88: Performance: 510.659 0.047 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -321339,16 +321375,24 @@ 88: determining the Verlet buffer size 88: 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: COM removal frequency is set to (5). -88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: Other settings require a global communication frequency of 4. 88: Note that this will require additional global communication steps, 88: which will reduce performance when using multiple ranks. @@ -321356,14 +321400,6 @@ 88: 88: 88: There were 5 NOTEs -88: -88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -321378,9 +321414,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.007 0.007 99.3 +88: Time: 0.003 0.003 98.7 88: (ns/day) (hour/ns) -88: Performance: 198.402 0.121 +88: Performance: 548.828 0.044 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -321409,12 +321445,6 @@ 88: determining the Verlet buffer size 88: 88: -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -321423,6 +321453,12 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: 88: This run will generate roughly 0 Mb of data 88: 88: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -321448,9 +321484,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.008 0.008 99.3 +88: Time: 0.003 0.003 99.0 88: (ns/day) (hour/ns) -88: Performance: 188.346 0.127 +88: Performance: 433.356 0.055 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 88: @@ -321479,6 +321515,16 @@ 88: determining the Verlet buffer size 88: 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -321494,16 +321540,6 @@ 88: 88: 88: There were 5 NOTEs -88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -321518,9 +321554,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.009 0.009 99.5 +88: Time: 0.004 0.004 99.1 88: (ns/day) (hour/ns) -88: Performance: 163.837 0.146 +88: Performance: 395.315 0.061 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 88: @@ -321588,12 +321624,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.007 0.007 99.5 +88: Time: 0.003 0.003 98.9 88: (ns/day) (hour/ns) -88: Performance: 200.645 0.120 +88: Performance: 440.200 0.055 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (3053 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1303 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -321628,6 +321664,8 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -321635,8 +321673,6 @@ 88: 88: 88: There were 4 NOTEs -88: -88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -321651,9 +321687,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.012 0.012 99.5 +88: Time: 0.004 0.004 99.0 88: (ns/day) (hour/ns) -88: Performance: 121.734 0.197 +88: Performance: 384.245 0.062 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -321687,13 +321723,13 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: -88: This run will generate roughly 0 Mb of data 88: 88: There were 4 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -321710,9 +321746,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.019 0.019 99.5 +88: Time: 0.003 0.003 98.7 88: (ns/day) (hour/ns) -88: Performance: 77.093 0.311 +88: Performance: 525.872 0.046 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -321748,6 +321784,8 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -321755,8 +321793,6 @@ 88: 88: 88: There were 4 NOTEs -88: -88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -321771,9 +321807,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.014 0.014 99.4 +88: Time: 0.003 0.003 98.7 88: (ns/day) (hour/ns) -88: Performance: 105.571 0.227 +88: Performance: 490.259 0.049 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -321816,9 +321852,9 @@ 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: There were 4 NOTEs +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -321833,9 +321869,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.013 0.013 98.7 +88: Time: 0.003 0.003 98.9 88: (ns/day) (hour/ns) -88: Performance: 109.869 0.218 +88: Performance: 424.020 0.057 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 88: @@ -321864,11 +321900,6 @@ 88: determining the Verlet buffer size 88: 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -88: -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -321876,6 +321907,11 @@ 88: 88: 88: There were 4 NOTEs +88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup @@ -321895,9 +321931,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.009 0.009 99.4 +88: Time: 0.004 0.004 98.5 88: (ns/day) (hour/ns) -88: Performance: 159.403 0.151 +88: Performance: 391.920 0.061 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 88: @@ -321957,12 +321993,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.009 0.009 99.4 +88: Time: 0.004 0.004 98.3 88: (ns/day) (hour/ns) -88: Performance: 156.210 0.154 +88: Performance: 347.154 0.069 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1763 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1280 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -321989,14 +322025,6 @@ 88: determining the Verlet buffer size 88: 88: -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 4 NOTEs -88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -322006,6 +322034,14 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data +88: +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 4 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -322020,9 +322056,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.009 0.009 99.4 +88: Time: 0.005 0.005 98.7 88: (ns/day) (hour/ns) -88: Performance: 166.099 0.144 +88: Performance: 320.347 0.075 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -322048,14 +322084,6 @@ 88: determining the Verlet buffer size 88: 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -322064,6 +322092,14 @@ 88: 88: There were 4 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: 88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -322079,9 +322115,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.010 0.010 99.5 +88: Time: 0.004 0.004 98.6 88: (ns/day) (hour/ns) -88: Performance: 143.671 0.167 +88: Performance: 377.788 0.064 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -322115,6 +322151,8 @@ 88: 88: 88: +88: There were 4 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -322124,8 +322162,6 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: -88: There were 4 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -322140,9 +322176,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.008 0.008 99.3 +88: Time: 0.004 0.004 98.5 88: (ns/day) (hour/ns) -88: Performance: 187.846 0.128 +88: Performance: 409.777 0.059 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -322179,6 +322215,8 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -322186,8 +322224,6 @@ 88: 88: 88: There were 4 NOTEs -88: -88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -322202,9 +322238,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.016 0.016 99.6 +88: Time: 0.004 0.004 98.6 88: (ns/day) (hour/ns) -88: Performance: 92.938 0.258 +88: Performance: 365.115 0.066 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 88: @@ -322264,9 +322300,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.011 0.011 99.4 +88: Time: 0.004 0.004 98.3 88: (ns/day) (hour/ns) -88: Performance: 131.594 0.182 +88: Performance: 351.031 0.068 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 88: @@ -322299,17 +322335,17 @@ 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data 88: 88: There were 4 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -322326,12 +322362,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.010 0.010 99.6 +88: Time: 0.004 0.004 99.0 88: (ns/day) (hour/ns) -88: Performance: 143.113 0.168 +88: Performance: 376.726 0.064 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1532 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1287 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -322353,6 +322389,14 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 3 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -322362,14 +322406,6 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -322385,9 +322421,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.030 0.030 99.9 +88: Time: 0.004 0.004 98.6 88: (ns/day) (hour/ns) -88: Performance: 48.166 0.498 +88: Performance: 353.184 0.068 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -322408,14 +322444,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 3 NOTEs -88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -322425,6 +322453,14 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data +88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -322440,9 +322476,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.011 0.011 99.5 +88: Time: 0.003 0.003 98.1 88: (ns/day) (hour/ns) -88: Performance: 132.526 0.181 +88: Performance: 422.827 0.057 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -322465,6 +322501,12 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -322475,12 +322517,6 @@ 88: 88: This run will generate roughly 0 Mb of data 88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 2. @@ -322505,9 +322541,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.009 0.009 99.6 +88: Time: 0.003 0.003 98.8 88: (ns/day) (hour/ns) -88: Performance: 168.876 0.142 +88: Performance: 520.540 0.046 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -322539,6 +322575,8 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -322554,8 +322592,6 @@ 88: 88: 88: There were 4 NOTEs -88: -88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -322571,9 +322607,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.012 0.012 99.6 +88: Time: 0.004 0.004 99.1 88: (ns/day) (hour/ns) -88: Performance: 120.482 0.199 +88: Performance: 348.509 0.069 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 88: @@ -322605,8 +322641,6 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -322622,6 +322656,8 @@ 88: 88: 88: There were 4 NOTEs +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -322637,9 +322673,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.020 0.020 99.7 +88: Time: 0.004 0.004 98.7 88: (ns/day) (hour/ns) -88: Performance: 72.434 0.331 +88: Performance: 328.986 0.073 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 88: @@ -322663,13 +322699,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -322677,9 +322706,16 @@ 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstr +88: 88: This run will generate roughly 0 Mb of data -88: aints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 2. 88: Note that this will require additional global communication steps, @@ -322703,12 +322739,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.011 0.011 99.7 +88: Time: 0.004 0.004 98.7 88: (ns/day) (hour/ns) -88: Performance: 130.615 0.184 +88: Performance: 351.753 0.068 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1793 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1283 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -322730,6 +322766,12 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -322738,15 +322780,9 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: This run will generate roughly 0 Mb of data -88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: 88: There were 3 NOTEs +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -322762,9 +322798,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.015 0.015 99.6 +88: Time: 0.004 0.004 99.1 88: (ns/day) (hour/ns) -88: Performance: 99.406 0.241 +88: Performance: 330.877 0.073 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -322799,9 +322835,9 @@ 88: 88: 88: -88: There were 3 NOTEs -88: 88: This run will generate roughly 0 Mb of data +88: +88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -322817,9 +322853,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.008 0.008 99.5 +88: Time: 0.003 0.003 98.8 88: (ns/day) (hour/ns) -88: Performance: 191.853 0.125 +88: Performance: 446.387 0.054 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -322874,9 +322910,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.008 0.008 99.5 +88: Time: 0.003 0.003 97.9 88: (ns/day) (hour/ns) -88: Performance: 192.711 0.125 +88: Performance: 436.922 0.055 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -322900,14 +322936,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -322916,6 +322944,14 @@ 88: 88: There were 3 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: 88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -322932,9 +322968,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.017 0.017 99.7 +88: Time: 0.004 0.004 98.2 88: (ns/day) (hour/ns) -88: Performance: 86.155 0.279 +88: Performance: 355.795 0.067 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 88: @@ -322990,9 +323026,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.010 0.010 99.4 +88: Time: 0.004 0.004 98.1 88: (ns/day) (hour/ns) -88: Performance: 142.567 0.168 +88: Performance: 387.703 0.062 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 88: @@ -323016,6 +323052,14 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 3 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -323025,14 +323069,6 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -323048,12 +323084,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.011 0.011 99.6 +88: Time: 0.005 0.005 98.7 88: (ns/day) (hour/ns) -88: Performance: 134.265 0.179 +88: Performance: 321.199 0.075 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1653 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1295 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -323083,6 +323119,8 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -323090,8 +323128,6 @@ 88: 88: 88: There were 3 NOTEs -88: -88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -323107,9 +323143,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.007 0.007 99.4 +88: Time: 0.005 0.005 98.7 88: (ns/day) (hour/ns) -88: Performance: 199.656 0.120 +88: Performance: 320.681 0.075 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -323138,14 +323174,14 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -323162,9 +323198,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.006 0.007 99.1 +88: Time: 0.003 0.003 98.8 88: (ns/day) (hour/ns) -88: Performance: 225.102 0.107 +88: Performance: 454.623 0.053 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -323195,8 +323231,6 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -323204,6 +323238,8 @@ 88: 88: 88: There were 3 NOTEs +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -323219,9 +323255,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.017 0.017 99.6 +88: Time: 0.003 0.003 98.8 88: (ns/day) (hour/ns) -88: Performance: 87.259 0.275 +88: Performance: 499.562 0.048 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -323253,14 +323289,14 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: +88: This run will generate roughly 0 Mb of data +88: 88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -323277,9 +323313,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.013 0.013 99.6 +88: Time: 0.004 0.004 99.1 88: (ns/day) (hour/ns) -88: Performance: 116.422 0.206 +88: Performance: 365.051 0.066 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 88: @@ -323303,14 +323339,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -323319,6 +323347,14 @@ 88: 88: There were 3 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: 88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -323335,9 +323371,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.030 0.030 99.7 +88: Time: 0.004 0.004 98.9 88: (ns/day) (hour/ns) -88: Performance: 48.915 0.491 +88: Performance: 340.778 0.070 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 88: @@ -323369,6 +323405,8 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -323376,8 +323414,6 @@ 88: 88: 88: There were 3 NOTEs -88: -88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -323393,12 +323429,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.010 0.010 99.6 +88: Time: 0.004 0.004 99.1 88: (ns/day) (hour/ns) -88: Performance: 142.372 0.169 +88: Performance: 333.203 0.072 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1829 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1286 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -323410,8 +323446,8 @@ 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: Setting nstcalcenergy (100) equal to nstenergy (1) 88: -88: Generating 1-4 interactions: fudge = 0.5 88: Generated 330891 of the 330891 non-bonded parameter combinations +88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: @@ -323420,14 +323456,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 3 NOTEs -88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -323436,7 +323464,15 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: 88: This run will generate roughly 0 Mb of data +88: +88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -323452,9 +323488,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.011 0.011 99.7 +88: Time: 0.004 0.004 99.2 88: (ns/day) (hour/ns) -88: Performance: 129.356 0.186 +88: Performance: 364.705 0.066 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -323507,9 +323543,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.009 0.009 99.2 +88: Time: 0.003 0.003 99.0 88: (ns/day) (hour/ns) -88: Performance: 171.166 0.140 +88: Performance: 463.900 0.052 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -323546,8 +323582,6 @@ 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 4. @@ -323557,6 +323591,8 @@ 88: 88: 88: There were 4 NOTEs +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -323572,9 +323608,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.060 0.060 99.9 +88: Time: 0.003 0.003 99.0 88: (ns/day) (hour/ns) -88: Performance: 24.513 0.979 +88: Performance: 473.892 0.051 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -323598,14 +323634,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -323622,6 +323650,14 @@ 88: 88: There were 4 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: 88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -323638,9 +323674,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.012 0.012 99.4 +88: Time: 0.004 0.004 98.8 88: (ns/day) (hour/ns) -88: Performance: 121.583 0.197 +88: Performance: 344.283 0.070 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 88: @@ -323664,14 +323700,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -323688,6 +323716,14 @@ 88: 88: There were 4 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: 88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -323704,9 +323740,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.019 0.019 99.7 +88: Time: 0.004 0.004 98.5 88: (ns/day) (hour/ns) -88: Performance: 77.207 0.311 +88: Performance: 358.112 0.067 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 88: @@ -323770,12 +323806,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.043 0.043 99.7 +88: Time: 0.004 0.004 98.8 88: (ns/day) (hour/ns) -88: Performance: 33.964 0.707 +88: Performance: 380.683 0.063 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1889 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1287 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -323797,14 +323833,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -323813,6 +323841,14 @@ 88: 88: There were 3 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: 88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -323829,9 +323865,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.027 0.027 99.7 +88: Time: 0.005 0.005 98.9 88: (ns/day) (hour/ns) -88: Performance: 53.738 0.447 +88: Performance: 322.257 0.074 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -323852,14 +323888,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -323868,6 +323896,14 @@ 88: 88: There were 3 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: 88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -323884,9 +323920,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.006 0.006 99.1 +88: Time: 0.004 0.004 98.3 88: (ns/day) (hour/ns) -88: Performance: 244.711 0.098 +88: Performance: 400.168 0.060 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -323917,6 +323953,8 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -323924,8 +323962,6 @@ 88: 88: 88: There were 3 NOTEs -88: -88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -323941,9 +323977,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.007 0.007 99.1 +88: Time: 0.004 0.004 98.4 88: (ns/day) (hour/ns) -88: Performance: 223.210 0.108 +88: Performance: 400.142 0.060 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -323999,9 +324035,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.009 0.009 99.4 +88: Time: 0.004 0.005 98.6 88: (ns/day) (hour/ns) -88: Performance: 170.304 0.141 +88: Performance: 324.122 0.074 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 88: @@ -324033,6 +324069,8 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -324040,8 +324078,6 @@ 88: 88: 88: There were 3 NOTEs -88: -88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -324057,9 +324093,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.007 0.007 99.5 +88: Time: 0.004 0.004 98.9 88: (ns/day) (hour/ns) -88: Performance: 208.346 0.115 +88: Performance: 333.600 0.072 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 88: @@ -324089,6 +324125,8 @@ 88: 88: 88: +88: There were 3 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -324098,8 +324136,6 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: -88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -324115,12 +324151,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.008 0.008 99.5 +88: Time: 0.004 0.004 98.5 88: (ns/day) (hour/ns) -88: Performance: 186.724 0.129 +88: Performance: 364.101 0.066 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1660 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1291 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -324150,6 +324186,8 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -324157,8 +324195,6 @@ 88: 88: 88: There were 3 NOTEs -88: -88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -324174,9 +324210,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.014 0.014 99.7 +88: Time: 0.004 0.004 99.2 88: (ns/day) (hour/ns) -88: Performance: 104.136 0.230 +88: Performance: 326.458 0.074 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -324197,12 +324233,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -324211,6 +324241,12 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: 88: This run will generate roughly 0 Mb of data 88: 88: There were 3 NOTEs @@ -324229,9 +324265,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.007 0.007 99.5 +88: Time: 0.004 0.004 99.1 88: (ns/day) (hour/ns) -88: Performance: 216.907 0.111 +88: Performance: 414.687 0.058 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -324254,8 +324290,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -324264,6 +324298,8 @@ 88: 88: There were 3 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -324286,9 +324322,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.006 0.006 99.2 +88: Time: 0.004 0.004 98.5 88: (ns/day) (hour/ns) -88: Performance: 230.734 0.104 +88: Performance: 395.595 0.061 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -324310,6 +324346,7 @@ 88: Excluding 2 bonded neighbours molecule type 'SOL' 88: 88: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' +88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: @@ -324319,9 +324356,6 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: This run will generate roughly 0 Mb of data -88: Number of degrees of freedom in T-Coupling group System is 27.00 -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -324329,6 +324363,8 @@ 88: 88: 88: There were 3 NOTEs +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -324344,9 +324380,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.007 0.007 99.5 +88: Time: 0.004 0.004 98.6 88: (ns/day) (hour/ns) -88: Performance: 206.496 0.116 +88: Performance: 342.579 0.070 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 88: @@ -324402,9 +324438,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.013 0.013 99.6 +88: Time: 0.004 0.004 98.9 88: (ns/day) (hour/ns) -88: Performance: 113.134 0.212 +88: Performance: 330.841 0.073 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 88: @@ -324460,12 +324496,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.008 0.008 99.4 +88: Time: 0.004 0.004 98.8 88: (ns/day) (hour/ns) -88: Performance: 181.712 0.132 +88: Performance: 350.253 0.069 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1646 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1280 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -324492,14 +324528,6 @@ 88: determining the Verlet buffer size 88: 88: -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 4 NOTEs -88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -324508,6 +324536,14 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 4 NOTEs +88: 88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -324523,9 +324559,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.025 0.025 99.4 +88: Time: 0.005 0.005 99.6 88: (ns/day) (hour/ns) -88: Performance: 57.970 0.414 +88: Performance: 300.840 0.080 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -324551,12 +324587,6 @@ 88: determining the Verlet buffer size 88: 88: -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -324567,6 +324597,12 @@ 88: 88: This run will generate roughly 0 Mb of data 88: +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: 88: There were 4 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -324582,9 +324618,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.028 0.029 99.8 +88: Time: 0.004 0.004 99.5 88: (ns/day) (hour/ns) -88: Performance: 51.535 0.466 +88: Performance: 368.765 0.065 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -324614,6 +324650,12 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: +88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -324630,12 +324672,6 @@ 88: 88: There were 5 NOTEs 88: -88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: 88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -324651,9 +324687,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.012 0.012 99.7 +88: Time: 0.004 0.004 99.4 88: (ns/day) (hour/ns) -88: Performance: 118.953 0.202 +88: Performance: 410.077 0.059 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -324721,9 +324757,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.622 0.622 100.0 +88: Time: 0.004 0.005 99.5 88: (ns/day) (hour/ns) -88: Performance: 2.362 10.159 +88: Performance: 325.320 0.074 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 88: @@ -324752,12 +324788,6 @@ 88: determining the Verlet buffer size 88: 88: -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -324766,7 +324796,11 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: This run will generate roughly 0 Mb of data +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: 88: 88: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: COM removal frequency is set to (5). @@ -324777,6 +324811,8 @@ 88: 88: 88: There were 5 NOTEs +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -324791,9 +324827,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.029 0.029 99.9 +88: Time: 0.005 0.005 99.6 88: (ns/day) (hour/ns) -88: Performance: 51.408 0.467 +88: Performance: 317.262 0.076 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 88: @@ -324822,12 +324858,22 @@ 88: determining the Verlet buffer size 88: 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 100. @@ -324837,16 +324883,6 @@ 88: 88: 88: There were 5 NOTEs -88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -324861,12 +324897,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.010 0.010 99.8 +88: Time: 0.005 0.005 99.5 88: (ns/day) (hour/ns) -88: Performance: 143.560 0.167 +88: Performance: 303.897 0.079 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (2631 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1275 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -324899,8 +324935,6 @@ 88: 88: 88: -88: There were 4 NOTEs -88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -324910,6 +324944,8 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data +88: +88: There were 4 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -324924,9 +324960,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.014 0.014 99.8 +88: Time: 0.006 0.006 99.6 88: (ns/day) (hour/ns) -88: Performance: 104.745 0.229 +88: Performance: 263.476 0.091 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -324960,6 +324996,8 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -324967,8 +325005,6 @@ 88: 88: 88: There were 4 NOTEs -88: -88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -324983,9 +325019,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.010 0.010 99.8 +88: Time: 0.004 0.004 99.5 88: (ns/day) (hour/ns) -88: Performance: 149.156 0.161 +88: Performance: 363.757 0.066 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -325021,8 +325057,6 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -325030,6 +325064,8 @@ 88: 88: 88: There were 4 NOTEs +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -325044,9 +325080,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.010 0.010 99.7 +88: Time: 0.005 0.005 99.5 88: (ns/day) (hour/ns) -88: Performance: 142.937 0.168 +88: Performance: 315.475 0.076 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -325083,6 +325119,8 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -325090,8 +325128,6 @@ 88: 88: 88: There were 4 NOTEs -88: -88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -325106,9 +325142,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.009 0.009 99.7 +88: Time: 0.005 0.005 99.5 88: (ns/day) (hour/ns) -88: Performance: 164.555 0.146 +88: Performance: 305.297 0.079 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 88: @@ -325168,9 +325204,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.010 0.010 99.7 +88: Time: 0.005 0.005 99.5 88: (ns/day) (hour/ns) -88: Performance: 141.084 0.170 +88: Performance: 313.676 0.077 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 88: @@ -325207,6 +325243,8 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -325214,8 +325252,6 @@ 88: 88: 88: There were 4 NOTEs -88: -88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -325230,12 +325266,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.011 0.011 99.8 +88: Time: 0.004 0.004 99.5 88: (ns/day) (hour/ns) -88: Performance: 135.086 0.178 +88: Performance: 332.645 0.072 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (2182 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1276 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -325265,8 +325301,6 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -325274,6 +325308,8 @@ 88: 88: 88: There were 3 NOTEs +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -325289,9 +325325,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.011 0.011 99.7 +88: Time: 0.005 0.005 99.5 88: (ns/day) (hour/ns) -88: Performance: 136.835 0.175 +88: Performance: 268.904 0.089 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -325318,8 +325354,6 @@ 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -325328,6 +325362,8 @@ 88: 88: There were 3 NOTEs 88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: 88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -325344,9 +325380,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.082 0.082 99.9 +88: Time: 0.004 0.004 99.4 88: (ns/day) (hour/ns) -88: Performance: 17.973 1.335 +88: Performance: 350.054 0.069 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -325377,6 +325413,8 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -325392,8 +325430,6 @@ 88: 88: 88: There were 4 NOTEs -88: -88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -325409,9 +325445,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.013 0.013 99.6 +88: Time: 0.004 0.004 99.4 88: (ns/day) (hour/ns) -88: Performance: 116.325 0.206 +88: Performance: 347.428 0.069 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -325425,8 +325461,8 @@ 88: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 88: setting nstcomm equal to nstcalcenergy for less overhead 88: -88: Generating 1-4 interactions: fudge = 0.5 88: Generated 330891 of the 330891 non-bonded parameter combinations +88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: @@ -325449,6 +325485,8 @@ 88: 88: 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 2. @@ -325458,8 +325496,6 @@ 88: 88: 88: There were 4 NOTEs -88: -88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -325475,9 +325511,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.016 0.016 99.8 +88: Time: 0.005 0.005 99.4 88: (ns/day) (hour/ns) -88: Performance: 91.295 0.263 +88: Performance: 302.985 0.079 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 88: @@ -325501,12 +325537,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -325515,7 +325545,11 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: This run will generate roughly 0 Mb of data +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: COM removal frequency is set to (5). @@ -325526,6 +325560,8 @@ 88: 88: 88: There were 4 NOTEs +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -325541,9 +325577,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.010 0.010 99.6 +88: Time: 0.006 0.006 99.5 88: (ns/day) (hour/ns) -88: Performance: 149.449 0.161 +88: Performance: 259.110 0.093 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 88: @@ -325575,14 +325611,14 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 2. @@ -325607,12 +325643,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.294 0.294 100.0 +88: Time: 0.005 0.005 99.5 88: (ns/day) (hour/ns) -88: Performance: 5.002 4.798 +88: Performance: 303.179 0.079 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (2547 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1279 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -325636,6 +325672,12 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -325644,12 +325686,6 @@ 88: 88: There were 3 NOTEs 88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: 88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -325666,9 +325702,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.014 0.014 99.8 +88: Time: 0.005 0.005 99.5 88: (ns/day) (hour/ns) -88: Performance: 104.765 0.229 +88: Performance: 281.203 0.085 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -325697,14 +325733,14 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -325721,9 +325757,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.009 0.009 99.6 +88: Time: 0.004 0.004 99.3 88: (ns/day) (hour/ns) -88: Performance: 168.405 0.143 +88: Performance: 360.881 0.067 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -325754,6 +325790,8 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -325761,8 +325799,6 @@ 88: 88: 88: There were 3 NOTEs -88: -88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -325778,9 +325814,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.007 0.007 99.6 +88: Time: 0.005 0.005 99.5 88: (ns/day) (hour/ns) -88: Performance: 209.565 0.115 +88: Performance: 281.885 0.085 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -325836,9 +325872,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.009 0.009 99.7 +88: Time: 0.004 0.004 99.2 88: (ns/day) (hour/ns) -88: Performance: 158.472 0.151 +88: Performance: 335.362 0.072 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 88: @@ -325870,6 +325906,8 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -325877,8 +325915,6 @@ 88: 88: 88: There were 3 NOTEs -88: -88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -325894,9 +325930,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.010 0.010 99.7 +88: Time: 0.005 0.005 99.4 88: (ns/day) (hour/ns) -88: Performance: 149.966 0.160 +88: Performance: 291.433 0.082 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 88: @@ -325920,6 +325956,14 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 3 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -325929,14 +325973,6 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -325952,18 +325988,18 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.011 0.011 99.6 +88: Time: 0.005 0.005 99.3 88: (ns/day) (hour/ns) -88: Performance: 138.915 0.173 +88: Performance: 271.883 0.088 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (2095 ms) -88: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (26280 ms total) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1281 ms) +88: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (16710 ms total) 88: 88: [----------] Global test environment tear-down -88: [==========] 13 tests from 1 test suite ran. (26312 ms total) +88: [==========] 13 tests from 1 test suite ran. (16728 ms total) 88: [ PASSED ] 13 tests. -88/96 Test #88: MdrunCoordinationConstraintsTests1Rank ....... Passed 26.61 sec +88/96 Test #88: MdrunCoordinationConstraintsTests1Rank ....... Passed 16.99 sec test 89 Start 89: MdrunCoordinationConstraintsTests2Ranks @@ -325973,7 +326009,6 @@ 89: [==========] Running 13 tests from 1 test suite. 89: [----------] Global test environment set-up. 89: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest -89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -325984,6 +326019,7 @@ 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (1) 89: +89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: @@ -326035,18 +326071,18 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.8%. +89: Average load imbalance: 0.9%. 89: The balanceable part of the MD step is 51%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.4%. +89: Part of the total run time spent waiting due to load imbalance: 0.5%. 89: 89: -89: NOTE: 46 % of the run time was spent communicating energies, +89: NOTE: 43 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.018 0.009 198.6 +89: Time: 0.011 0.005 196.6 89: (ns/day) (hour/ns) -89: Performance: 166.631 0.144 +89: Performance: 272.629 0.088 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -326108,23 +326144,23 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.0%. -89: The balanceable part of the MD step is 47%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.5%. +89: Average load imbalance: 0.9%. +89: The balanceable part of the MD step is 48%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.4%. 89: 89: -89: NOTE: 46 % of the run time was spent communicating energies, +89: NOTE: 41 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.014 0.007 198.2 +89: Time: 0.006 0.003 196.4 89: (ns/day) (hour/ns) -89: Performance: 205.449 0.117 -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +89: Performance: 477.085 0.050 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 5 time 0.005 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 9 time 0.009 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +89: Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -326157,14 +326193,14 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 4. @@ -326193,23 +326229,23 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 4.4%. -89: The balanceable part of the MD step is 39%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 1.7%. +89: Average load imbalance: 1.7%. +89: The balanceable part of the MD step is 38%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.6%. 89: 89: -89: NOTE: 48 % of the run time was spent communicating energies, +89: NOTE: 42 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.038 0.019 199.3 +89: Time: 0.007 0.003 195.9 89: (ns/day) (hour/ns) -89: Performance: 76.558 0.313 +89: Performance: 425.485 0.056 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +89: Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +89: Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 0 time 0.000 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -326235,6 +326271,14 @@ 89: determining the Verlet buffer size 89: 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -326251,14 +326295,6 @@ 89: 89: There were 5 NOTEs 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -326279,18 +326315,18 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 2.1%. -89: The balanceable part of the MD step is 37%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.8%. +89: Average load imbalance: 1.8%. +89: The balanceable part of the MD step is 36%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.6%. 89: 89: -89: NOTE: 50 % of the run time was spent communicating energies, +89: NOTE: 43 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 4.420 2.210 200.0 +89: Time: 0.008 0.004 196.3 89: (ns/day) (hour/ns) -89: Performance: 0.665 36.115 +89: Performance: 379.102 0.063 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file @@ -326329,14 +326365,14 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 100. @@ -326364,19 +326400,19 @@ 89: 89: 89: Dynamic load balancing report: -89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.2%. -89: The balanceable part of the MD step is 41%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.5%. +89: DLB got disabled because it was unsuitable to use. +89: Average load imbalance: 7.3%. +89: The balanceable part of the MD step is 39%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 2.8%. 89: 89: -89: NOTE: 46 % of the run time was spent communicating energies, +89: NOTE: 42 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.018 0.009 197.5 +89: Time: 0.009 0.005 195.5 89: (ns/day) (hour/ns) -89: Performance: 157.397 0.152 +89: Performance: 323.969 0.074 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file @@ -326407,16 +326443,6 @@ 89: determining the Verlet buffer size 89: 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -326432,6 +326458,16 @@ 89: 89: 89: There were 5 NOTEs +89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -326450,24 +326486,24 @@ 89: 89: 89: Dynamic load balancing report: -89: DLB got disabled because it was unsuitable to use. -89: Average load imbalance: 6.8%. -89: The balanceable part of the MD step is 38%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 2.6%. +89: DLB was off during the run due to low measured imbalance. +89: Average load imbalance: 2.4%. +89: The balanceable part of the MD step is 35%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.8%. 89: 89: -89: NOTE: 45 % of the run time was spent communicating energies, +89: NOTE: 43 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.018 0.009 197.2 +89: Time: 0.008 0.004 195.0 89: (ns/day) (hour/ns) -89: Performance: 158.071 0.152 +89: Performance: 363.779 0.066 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (4543 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1350 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -326500,15 +326536,15 @@ 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: -89: aints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: -89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstrNote that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data 89: 89: There were 4 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -326530,18 +326566,18 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.7%. -89: The balanceable part of the MD step is 56%, load imbalance is computed from this. +89: Average load imbalance: 0.9%. +89: The balanceable part of the MD step is 48%, load imbalance is computed from this. 89: Part of the total run time spent waiting due to load imbalance: 0.4%. 89: 89: -89: NOTE: 43 % of the run time was spent communicating energies, +89: NOTE: 41 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.018 0.009 197.2 +89: Time: 0.010 0.005 196.2 89: (ns/day) (hour/ns) -89: Performance: 156.838 0.153 +89: Performance: 297.046 0.081 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -326567,6 +326603,14 @@ 89: determining the Verlet buffer size 89: 89: +89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 4 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -326575,15 +326619,7 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: 89: This run will generate roughly 0 Mb of data -89: -89: There were 4 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -326603,23 +326639,23 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.0%. -89: The balanceable part of the MD step is 51%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.5%. +89: Average load imbalance: 1.9%. +89: The balanceable part of the MD step is 50%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.9%. 89: 89: -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 NOTE: 45 % of the run time was spent communicating energies, +89: NOTE: 39 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.017 0.009 198.0 +89: Time: 0.007 0.004 193.6 89: (ns/day) (hour/ns) -89: Performance: 172.187 0.139 +89: Performance: 405.622 0.059 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -326644,6 +326680,14 @@ 89: determining the Verlet buffer size 89: 89: +89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 4 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -326653,14 +326697,6 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 4 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -326680,22 +326716,22 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 2.4%. -89: The balanceable part of the MD step is 44%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 1.0%. +89: Average load imbalance: 3.3%. +89: The balanceable part of the MD step is 43%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 1.4%. 89: 89: -89: NOTE: 48 % of the run time was spent communicating energies, +89: NOTE: 39 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.041 0.021 199.4 +89: Time: 0.007 0.004 193.3 89: (ns/day) (hour/ns) -89: Performance: 70.994 0.338 +89: Performance: 417.399 0.057 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_POpened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file -89: eriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -326730,6 +326766,8 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -326737,8 +326775,6 @@ 89: 89: 89: There were 4 NOTEs -89: -89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -326758,18 +326794,18 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.2%. +89: Average load imbalance: 2.0%. 89: The balanceable part of the MD step is 42%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.5%. +89: Part of the total run time spent waiting due to load imbalance: 0.9%. 89: 89: -89: NOTE: 47 % of the run time was spent communicating energies, +89: NOTE: 42 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.015 0.008 198.6 +89: Time: 0.007 0.004 193.1 89: (ns/day) (hour/ns) -89: Performance: 188.248 0.127 +89: Performance: 380.612 0.063 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file @@ -326808,8 +326844,6 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -326817,6 +326851,8 @@ 89: 89: 89: There were 4 NOTEs +89: +89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -326836,18 +326872,18 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.2%. +89: Average load imbalance: 1.0%. 89: The balanceable part of the MD step is 42%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.5%. +89: Part of the total run time spent waiting due to load imbalance: 0.4%. 89: 89: -89: NOTE: 46 % of the run time was spent communicating energies, +89: NOTE: 44 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.013 0.007 198.2 +89: Time: 0.008 0.004 196.7 89: (ns/day) (hour/ns) -89: Performance: 216.899 0.111 +89: Performance: 366.855 0.065 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file @@ -326886,15 +326922,15 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: aints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +89: This run will generate roughly 0 Mb of data +89: +89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: 89: There were 4 NOTEs -89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstr -89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -326914,23 +326950,23 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.7%. -89: The balanceable part of the MD step is 43%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.7%. +89: Average load imbalance: 3.0%. +89: The balanceable part of the MD step is 42%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 1.3%. 89: 89: -89: NOTE: 48 % of the run time was spent communicating energies, +89: NOTE: 42 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_P +89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.041 0.021 199.1 +89: Time: 0.009 0.004 195.3 89: (ns/day) (hour/ns) -89: Performance: 71.095 0.338 -89: eriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +89: Performance: 336.709 0.071 +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (2584 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1314 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -326957,6 +326993,14 @@ 89: determining the Verlet buffer size 89: 89: +89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 4 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -326965,15 +327009,7 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: 89: This run will generate roughly 0 Mb of data -89: -89: There were 4 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -326994,17 +327030,17 @@ 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. 89: Average load imbalance: 0.6%. -89: The balanceable part of the MD step is 52%, load imbalance is computed from this. +89: The balanceable part of the MD step is 53%, load imbalance is computed from this. 89: Part of the total run time spent waiting due to load imbalance: 0.3%. 89: 89: -89: NOTE: 46 % of the run time was spent communicating energies, +89: NOTE: 40 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.031 0.016 198.9 +89: Time: 0.009 0.005 195.9 89: (ns/day) (hour/ns) -89: Performance: 94.101 0.255 +89: Performance: 311.267 0.077 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -327030,6 +327066,12 @@ 89: determining the Verlet buffer size 89: 89: +89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -327038,15 +327080,9 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: +89: This run will generate roughly 0 Mb of data 89: 89: There were 4 NOTEs -89: -89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -327066,23 +327102,23 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.6%. -89: The balanceable part of the MD step is 45%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.2%. +89: Average load imbalance: 1.7%. +89: The balanceable part of the MD step is 49%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.8%. 89: 89: -89: NOTE: 44 % of the run time was spent communicating energies, +89: NOTE: 39 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.011 0.006 197.6 +89: Time: 0.007 0.004 192.9 89: (ns/day) (hour/ns) -89: Performance: 261.413 0.092 +89: Performance: 413.435 0.058 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -89: Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 3 time 0.003 Reading energy frame 12 time 0.012 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -327115,6 +327151,8 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -327122,8 +327160,6 @@ 89: 89: 89: There were 4 NOTEs -89: -89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -327143,23 +327179,23 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.3%. -89: The balanceable part of the MD step is 41%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.5%. +89: Average load imbalance: 3.9%. +89: The balanceable part of the MD step is 46%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 1.8%. 89: 89: -89: NOTE: 48 % of the run time was spent communicating energies, +89: NOTE: 40 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.035 0.018 199.2 +89: Time: 0.007 0.004 193.9 89: (ns/day) (hour/ns) -89: Performance: 83.793 0.286 +89: Performance: 390.628 0.061 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -89: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 13 time 0.013 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -327221,18 +327257,18 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 2.0%. -89: The balanceable part of the MD step is 41%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.8%. +89: Average load imbalance: 2.4%. +89: The balanceable part of the MD step is 45%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 1.1%. 89: 89: -89: NOTE: 50 % of the run time was spent communicating energies, +89: NOTE: 42 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.125 0.062 199.7 +89: Time: 0.008 0.004 194.8 89: (ns/day) (hour/ns) -89: Performance: 23.508 1.021 +89: Performance: 351.893 0.068 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file @@ -327265,10 +327301,6 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -327277,6 +327309,10 @@ 89: 89: There were 4 NOTEs 89: +89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data @@ -327299,18 +327335,18 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.3%. -89: The balanceable part of the MD step is 40%, load imbalance is computed from this. +89: Average load imbalance: 1.2%. +89: The balanceable part of the MD step is 39%, load imbalance is computed from this. 89: Part of the total run time spent waiting due to load imbalance: 0.5%. 89: 89: -89: NOTE: 47 % of the run time was spent communicating energies, +89: NOTE: 44 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.020 0.010 198.6 +89: Time: 0.008 0.004 196.3 89: (ns/day) (hour/ns) -89: Performance: 148.205 0.162 +89: Performance: 342.198 0.070 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file @@ -327341,14 +327377,6 @@ 89: determining the Verlet buffer size 89: 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -327357,6 +327385,14 @@ 89: 89: There were 4 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -327377,23 +327413,23 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 4.2%. -89: The balanceable part of the MD step is 39%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 1.6%. +89: Average load imbalance: 1.0%. +89: The balanceable part of the MD step is 40%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.4%. 89: 89: -89: NOTE: 45 % of the run time was spent communicating energies, +89: NOTE: 44 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.015 0.007 198.1 +89: Time: 0.008 0.004 196.9 89: (ns/day) (hour/ns) -89: Performance: 199.417 0.120 +89: Performance: 367.227 0.065 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (2431 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1305 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -327450,9 +327486,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.016 0.008 198.4 +89: Time: 0.010 0.005 196.7 89: (ns/day) (hour/ns) -89: Performance: 177.728 0.135 +89: Performance: 278.684 0.086 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -327479,6 +327515,8 @@ 89: 89: 89: +89: There were 3 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -327488,8 +327526,6 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -327508,14 +327544,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.037 0.018 199.1 +89: Time: 0.006 0.003 193.7 89: (ns/day) (hour/ns) -89: Performance: 79.758 0.301 +89: Performance: 448.125 0.054 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +89: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +89: Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 6 time 0.006 Reading energy frame 13 time 0.013 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 15 time 0.015 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Last energy frame read 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -327543,8 +327579,6 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -327560,6 +327594,8 @@ 89: 89: 89: There were 4 NOTEs +89: +89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -327578,14 +327614,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.011 0.006 196.8 +89: Time: 0.006 0.003 195.1 89: (ns/day) (hour/ns) -89: Performance: 264.018 0.091 +89: Performance: 486.696 0.049 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_P Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 eriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +89: Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -327614,6 +327650,8 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -327629,8 +327667,6 @@ 89: 89: 89: There were 4 NOTEs -89: -89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -327649,9 +327685,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.015 0.008 197.9 +89: Time: 0.009 0.005 195.4 89: (ns/day) (hour/ns) -89: Performance: 187.666 0.128 +89: Performance: 324.883 0.074 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file @@ -327667,8 +327703,8 @@ 89: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 89: setting nstcomm equal to nstcalcenergy for less overhead 89: -89: Generating 1-4 interactions: fudge = 0.5 89: Generated 330891 of the 330891 non-bonded parameter combinations +89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: @@ -327720,9 +327756,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.015 0.008 194.6 +89: Time: 0.007 0.004 196.8 89: (ns/day) (hour/ns) -89: Performance: 186.152 0.129 +89: Performance: 385.423 0.062 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file @@ -327791,14 +327827,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.029 0.015 198.4 +89: Time: 0.007 0.004 196.6 89: (ns/day) (hour/ns) -89: Performance: 99.172 0.242 -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +89: Performance: 388.008 0.062 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (2186 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1296 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -327820,11 +327856,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -327832,6 +327863,11 @@ 89: 89: 89: There were 3 NOTEs +89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup @@ -327855,9 +327891,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.186 0.093 199.8 +89: Time: 0.008 0.004 195.6 89: (ns/day) (hour/ns) -89: Performance: 15.775 1.521 +89: Performance: 341.421 0.070 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -327886,6 +327922,8 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -327893,8 +327931,6 @@ 89: 89: 89: There were 3 NOTEs -89: -89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -327913,14 +327949,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.079 0.040 199.5 +89: Time: 0.008 0.004 195.6 89: (ns/day) (hour/ns) -89: Performance: 37.017 0.648 -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +89: Performance: 364.187 0.066 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.001 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 3 time 0.003 Reading energy frame 11 time 0.011 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 14 time 0.014 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Last energy frame read 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -327975,13 +328011,13 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.037 0.018 199.0 +89: Time: 0.007 0.004 195.0 89: (ns/day) (hour/ns) -89: Performance: 79.691 0.301 +89: Performance: 405.249 0.059 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -89: Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -328003,14 +328039,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -328019,6 +328047,14 @@ 89: 89: There were 3 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -328038,9 +328074,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.016 0.008 197.5 +89: Time: 0.009 0.004 196.9 89: (ns/day) (hour/ns) -89: Performance: 185.775 0.129 +89: Performance: 327.030 0.073 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file @@ -328080,9 +328116,9 @@ 89: 89: 89: -89: There were 3 NOTEs -89: 89: This run will generate roughly 0 Mb of data +89: +89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -328101,9 +328137,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.014 0.007 198.1 +89: Time: 0.008 0.004 195.7 89: (ns/day) (hour/ns) -89: Performance: 201.884 0.119 +89: Performance: 359.313 0.067 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file @@ -328129,8 +328165,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -328139,6 +328173,8 @@ 89: 89: There were 3 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -328164,14 +328200,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.013 0.007 198.1 +89: Time: 0.008 0.004 195.5 89: (ns/day) (hour/ns) -89: Performance: 216.055 0.111 +89: Performance: 370.150 0.065 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (2154 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1327 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -328193,6 +328229,14 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -328202,14 +328246,6 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -328228,9 +328264,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.016 0.008 198.3 +89: Time: 0.010 0.005 196.0 89: (ns/day) (hour/ns) -89: Performance: 178.382 0.135 +89: Performance: 302.286 0.079 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -328251,14 +328287,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs -89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -328268,6 +328296,14 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data +89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -328286,14 +328322,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.024 0.012 198.4 +89: Time: 0.007 0.004 194.6 89: (ns/day) (hour/ns) -89: Performance: 123.460 0.194 +89: Performance: 381.437 0.063 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -89: Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -328313,21 +328349,21 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. 89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: +89: There were 3 NOTEs 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstrNote that mdrun will redetermine rlist based on the actual pair-list setup -89: aints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: -89: There were 3 NOTEs +89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -328346,16 +328382,16 @@ 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_P +89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.015 0.007 197.3 +89: Time: 0.008 0.004 194.9 89: (ns/day) (hour/ns) -89: Performance: 198.748 0.121 -89: eriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +89: Performance: 376.128 0.064 +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 9 time 0.009 +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 3 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -328367,7 +328403,7 @@ 89: setting nstcomm equal to nstcalcenergy for less overhead 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations -89: Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generating 1-4 interactions: fudge = 0.5 +89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: @@ -328376,6 +328412,12 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -328384,15 +328426,9 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: +89: This run will generate roughly 0 Mb of data 89: 89: There were 3 NOTEs -89: -89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -328411,9 +328447,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.024 0.012 197.2 +89: Time: 0.009 0.004 195.2 89: (ns/day) (hour/ns) -89: Performance: 120.220 0.200 +89: Performance: 332.072 0.072 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file @@ -328439,6 +328475,14 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -328447,14 +328491,6 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: -89: You are using a plain Coulomb cut-off, which might p -89: roduce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -328473,13 +328509,13 @@ 89: 89: Writing final coordinates. 89: -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_P Core t (s) Wall t (s) (%) -89: eriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -89: Time: 0.017 0.008 197.9 +89: Core t (s) Wall t (s) (%) +89: Time: 0.008 0.004 195.0 89: (ns/day) (hour/ns) -89: Performance: 175.146 0.137 +89: Performance: 338.839 0.071 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -328536,15 +328572,15 @@ 89: 89: Writing final coordinates. 89: -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Core t (s) Wall t (s) (%) -89: Time: 0.016 0.008 197.8 +89: Time: 0.009 0.004 195.3 89: (ns/day) (hour/ns) -89: Performance: 178.016 0.135 +89: Performance: 331.108 0.072 +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (2616 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1315 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -328566,6 +328602,14 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -328574,15 +328618,7 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: 89: This run will generate roughly 0 Mb of data -89: -89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -328601,9 +328637,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.024 0.012 198.7 +89: Time: 0.008 0.004 196.1 89: (ns/day) (hour/ns) -89: Performance: 123.179 0.195 +89: Performance: 353.043 0.068 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -328658,15 +328694,15 @@ 89: 89: Writing final coordinates. 89: -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 89: Core t (s) Wall t (s) (%) -89: Time: 0.017 0.009 198.1 +89: Time: 0.007 0.004 195.3 89: (ns/day) (hour/ns) -89: Performance: 167.228 0.144 -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +89: Performance: 404.996 0.059 +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -328694,14 +328730,14 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 4. @@ -328729,9 +328765,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.030 0.015 198.4 +89: Time: 0.007 0.004 194.6 89: (ns/day) (hour/ns) -89: Performance: 96.403 0.249 +89: Performance: 385.724 0.062 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file @@ -328765,6 +328801,8 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -328780,8 +328818,6 @@ 89: 89: 89: There were 4 NOTEs -89: -89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -328800,12 +328836,12 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.017 0.009 198.1 +89: Time: 0.008 0.004 194.4 89: (ns/day) (hour/ns) -89: Performance: 169.870 0.141 -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +89: Performance: 341.392 0.070 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -328836,6 +328872,8 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -328851,8 +328889,6 @@ 89: 89: 89: There were 4 NOTEs -89: -89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -328871,13 +328907,13 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.015 0.007 198.4 +89: Time: 0.008 0.004 195.7 89: (ns/day) (hour/ns) -89: Performance: 196.827 0.122 +89: Performance: 366.964 0.065 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -328906,6 +328942,8 @@ 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstr +89: This run will generate roughly 0 Mb of data 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -328913,7 +328951,7 @@ 89: 89: 89: -89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: +89: aints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 100. 89: Note that this will require additional global communication steps, @@ -328922,8 +328960,6 @@ 89: 89: 89: There were 4 NOTEs -89: -89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -328942,14 +328978,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.014 0.007 198.2 +89: Time: 0.009 0.004 197.2 89: (ns/day) (hour/ns) -89: Performance: 208.279 0.115 +89: Performance: 332.592 0.072 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1993 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1308 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -329006,9 +329042,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.016 0.008 198.5 +89: Time: 0.008 0.004 197.3 89: (ns/day) (hour/ns) -89: Performance: 186.721 0.129 +89: Performance: 343.352 0.070 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -329064,14 +329100,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.013 0.007 198.2 +89: Time: 0.006 0.003 196.7 89: (ns/day) (hour/ns) -89: Performance: 222.408 0.108 -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +89: Performance: 460.106 0.052 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -329097,9 +329133,6 @@ 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -329108,6 +329141,9 @@ 89: 89: 89: There were 3 NOTEs +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -329126,14 +329162,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.012 0.006 197.2 +89: Time: 0.007 0.003 196.9 89: (ns/day) (hour/ns) -89: Performance: 244.342 0.098 +89: Performance: 420.146 0.057 +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -89: Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +89: Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 0 time 0.000 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -329162,6 +329198,8 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -329169,8 +329207,6 @@ 89: 89: 89: There were 3 NOTEs -89: -89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -329189,9 +329225,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.026 0.013 199.1 +89: Time: 0.008 0.004 196.4 89: (ns/day) (hour/ns) -89: Performance: 114.157 0.210 +89: Performance: 361.771 0.066 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file @@ -329225,8 +329261,6 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -329234,6 +329268,8 @@ 89: 89: 89: There were 3 NOTEs +89: +89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -329252,13 +329288,13 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.013 0.007 197.3 +89: Time: 0.008 0.004 196.8 89: (ns/day) (hour/ns) -89: Performance: 225.882 0.106 +89: Performance: 369.817 0.065 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -329280,14 +329316,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -329296,6 +329324,14 @@ 89: 89: There were 3 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -329315,14 +329351,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.013 0.007 198.2 +89: Time: 0.008 0.004 197.3 89: (ns/day) (hour/ns) -89: Performance: 219.915 0.109 +89: Performance: 366.124 0.066 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1439 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1302 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -329379,9 +329415,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.015 0.007 198.4 +89: Time: 0.010 0.005 197.7 89: (ns/day) (hour/ns) -89: Performance: 196.407 0.122 +89: Performance: 288.384 0.083 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -329410,6 +329446,8 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -329417,8 +329455,6 @@ 89: 89: 89: There were 3 NOTEs -89: -89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -329437,14 +329473,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.010 0.005 197.7 +89: Time: 0.008 0.004 196.6 89: (ns/day) (hour/ns) -89: Performance: 288.404 0.083 +89: Performance: 384.269 0.062 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -89: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -89: Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 0 time 0.000 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 2 time 0.002 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 15 time 0.015 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +89: Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -329454,8 +329490,8 @@ 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (4) 89: -89: Generating 1-4 interactions: fudge = 0.5 89: Generated 330891 of the 330891 non-bonded parameter combinations +89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: @@ -329472,8 +329508,6 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -329481,6 +329515,8 @@ 89: 89: 89: There were 3 NOTEs +89: +89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -329499,14 +329535,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.011 0.006 198.0 +89: Time: 0.007 0.003 196.8 89: (ns/day) (hour/ns) -89: Performance: 258.740 0.093 +89: Performance: 441.003 0.054 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -89: Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 0 time 0.000 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Last energy frame read 4 time 0.016 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -329527,14 +329563,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs -89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -329543,7 +329571,15 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: 89: This run will generate roughly 0 Mb of data +89: +89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -329562,9 +329598,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.017 0.009 198.0 +89: Time: 0.008 0.004 196.5 89: (ns/day) (hour/ns) -89: Performance: 172.551 0.139 +89: Performance: 351.763 0.068 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file @@ -329598,6 +329634,8 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -329605,8 +329643,6 @@ 89: 89: 89: There were 3 NOTEs -89: -89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -329625,9 +329661,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.016 0.008 198.6 +89: Time: 0.009 0.004 195.8 89: (ns/day) (hour/ns) -89: Performance: 185.773 0.129 +89: Performance: 330.380 0.073 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file @@ -329653,6 +329689,14 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -329662,14 +329706,6 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -329688,14 +329724,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.016 0.008 198.4 +89: Time: 0.008 0.004 195.5 89: (ns/day) (hour/ns) -89: Performance: 182.997 0.131 -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_POpened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -89: eriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +89: Performance: 351.943 0.068 +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1486 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1301 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -329730,6 +329766,8 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -329737,8 +329775,6 @@ 89: 89: 89: There were 4 NOTEs -89: -89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -329758,15 +329794,15 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.6%. -89: The balanceable part of the MD step is 57%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.9%. +89: Average load imbalance: 0.7%. +89: The balanceable part of the MD step is 59%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.4%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.022 0.011 197.2 +89: Time: 0.010 0.005 194.5 89: (ns/day) (hour/ns) -89: Performance: 130.058 0.185 +89: Performance: 272.556 0.088 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -329806,9 +329842,9 @@ 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: There were 4 NOTEs +89: +89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -329828,20 +329864,20 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.0%. -89: The balanceable part of the MD step is 57%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.6%. +89: Average load imbalance: 0.7%. +89: The balanceable part of the MD step is 56%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.4%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.031 0.016 198.3 +89: Time: 0.010 0.005 194.0 89: (ns/day) (hour/ns) -89: Performance: 94.234 0.255 +89: Performance: 276.719 0.087 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file -89: Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -89: Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 0 time 0.000 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 0 time 0.000 Last energy frame read 16 time 0.016 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -329866,22 +329902,12 @@ 89: determining the Verlet buffer size 89: 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 4. @@ -329891,6 +329917,16 @@ 89: 89: 89: There were 5 NOTEs +89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -329910,20 +329946,20 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.5%. -89: The balanceable part of the MD step is 49%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.7%. +89: Average load imbalance: 2.9%. +89: The balanceable part of the MD step is 52%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 1.5%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.016 0.008 196.9 +89: Time: 0.010 0.005 194.1 89: (ns/day) (hour/ns) -89: Performance: 177.067 0.136 +89: Performance: 285.199 0.084 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file -89: Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -329993,15 +330029,15 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.7%. -89: The balanceable part of the MD step is 47%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.8%. +89: Average load imbalance: 2.0%. +89: The balanceable part of the MD step is 46%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.9%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.019 0.010 197.0 +89: Time: 0.011 0.006 194.2 89: (ns/day) (hour/ns) -89: Performance: 148.889 0.161 +89: Performance: 262.030 0.092 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file @@ -330075,16 +330111,16 @@ 89: 89: 89: Dynamic load balancing report: -89: DLB got disabled because it was unsuitable to use. -89: Average load imbalance: 5.5%. -89: The balanceable part of the MD step is 49%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 2.7%. +89: DLB was off during the run due to low measured imbalance. +89: Average load imbalance: 1.2%. +89: The balanceable part of the MD step is 46%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.6%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.021 0.011 197.5 +89: Time: 0.010 0.005 193.2 89: (ns/day) (hour/ns) -89: Performance: 137.340 0.175 +89: Performance: 288.384 0.083 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file @@ -330115,23 +330151,13 @@ 89: determining the Verlet buffer size 89: 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: +89: aints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 100. 89: Note that this will require additional global communication steps, @@ -330140,6 +330166,16 @@ 89: 89: 89: There were 5 NOTEs +89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstr +89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -330158,21 +330194,21 @@ 89: 89: 89: Dynamic load balancing report: -89: DLB got disabled because it was unsuitable to use. -89: Average load imbalance: 5.9%. -89: The balanceable part of the MD step is 49%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 2.9%. +89: DLB was off during the run due to low measured imbalance. +89: Average load imbalance: 1.3%. +89: The balanceable part of the MD step is 51%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.6%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.019 0.010 197.3 +89: Time: 0.012 0.006 195.1 89: (ns/day) (hour/ns) -89: Performance: 150.200 0.160 +89: Performance: 245.466 0.098 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1414 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1315 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -330199,12 +330235,6 @@ 89: determining the Verlet buffer size 89: 89: -89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -330215,6 +330245,12 @@ 89: 89: This run will generate roughly 0 Mb of data 89: +89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: 89: There were 4 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -330235,15 +330271,15 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.8%. -89: The balanceable part of the MD step is 59%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.5%. +89: Average load imbalance: 0.5%. +89: The balanceable part of the MD step is 55%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.3%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.019 0.009 197.0 +89: Time: 0.011 0.006 194.3 89: (ns/day) (hour/ns) -89: Performance: 155.710 0.154 +89: Performance: 259.985 0.092 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -330277,6 +330313,8 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -330284,8 +330322,6 @@ 89: 89: 89: There were 4 NOTEs -89: -89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -330305,20 +330341,20 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.7%. -89: The balanceable part of the MD step is 55%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.4%. +89: Average load imbalance: 1.6%. +89: The balanceable part of the MD step is 59%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 1.0%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.015 0.008 196.5 +89: Time: 0.010 0.005 193.1 89: (ns/day) (hour/ns) -89: Performance: 186.191 0.129 +89: Performance: 297.793 0.081 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -89: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -89: Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 10 time 0.010 Reading energy frame 2 time 0.002 Reading energy frame 11 time 0.011 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 11 time 0.011 Reading energy frame 4 time 0.004 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 13 time 0.013 Reading energy frame 5 time 0.005 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 14 time 0.014 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -330343,14 +330379,6 @@ 89: determining the Verlet buffer size 89: 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -330359,6 +330387,14 @@ 89: 89: There were 4 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -330379,20 +330415,20 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.2%. -89: The balanceable part of the MD step is 52%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.6%. +89: Average load imbalance: 2.9%. +89: The balanceable part of the MD step is 53%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 1.5%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.015 0.008 196.7 +89: Time: 0.010 0.005 193.8 89: (ns/day) (hour/ns) -89: Performance: 189.042 0.127 +89: Performance: 285.576 0.084 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -89: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -89: Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +89: Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 1 time 0.001 Reading energy frame 12 time 0.012 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Last energy frame read 4 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -330454,19 +330490,19 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.3%. -89: The balanceable part of the MD step is 50%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.7%. +89: Average load imbalance: 2.1%. +89: The balanceable part of the MD step is 52%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 1.1%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.018 0.009 196.5 +89: Time: 0.012 0.006 194.6 89: (ns/day) (hour/ns) -89: Performance: 162.671 0.148 +89: Performance: 232.752 0.103 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -330529,15 +330565,15 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.2%. -89: The balanceable part of the MD step is 52%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.6%. +89: Average load imbalance: 0.2%. +89: The balanceable part of the MD step is 51%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.1%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.018 0.009 196.6 +89: Time: 0.010 0.005 193.7 89: (ns/day) (hour/ns) -89: Performance: 161.173 0.149 +89: Performance: 272.955 0.088 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file @@ -330576,6 +330612,8 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -330583,8 +330621,6 @@ 89: 89: 89: There were 4 NOTEs -89: -89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -330604,20 +330640,20 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.7%. -89: The balanceable part of the MD step is 53%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.9%. +89: Average load imbalance: 1.5%. +89: The balanceable part of the MD step is 51%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.8%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.017 0.009 196.0 +89: Time: 0.009 0.005 193.7 89: (ns/day) (hour/ns) -89: Performance: 165.416 0.145 +89: Performance: 303.642 0.079 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1387 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1308 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -330639,12 +330675,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -330655,6 +330685,12 @@ 89: 89: This run will generate roughly 0 Mb of data 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: 89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -330674,9 +330710,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.021 0.010 197.0 +89: Time: 0.010 0.005 194.3 89: (ns/day) (hour/ns) -89: Performance: 140.597 0.171 +89: Performance: 274.066 0.088 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -330697,14 +330733,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs -89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -330714,6 +330742,14 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data +89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -330732,14 +330768,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.030 0.015 198.1 +89: Time: 0.009 0.004 192.5 89: (ns/day) (hour/ns) -89: Performance: 97.597 0.246 +89: Performance: 327.421 0.073 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -89: Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +89: Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -330759,16 +330795,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -330784,6 +330810,16 @@ 89: 89: 89: There were 4 NOTEs +89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -330802,14 +330838,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.018 0.009 196.9 +89: Time: 0.009 0.005 192.5 89: (ns/day) (hour/ns) -89: Performance: 163.337 0.147 +89: Performance: 318.855 0.075 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 0 time 0.000 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 2 time 0.008 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Last energy frame read 4 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -330838,8 +330874,6 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -330855,6 +330889,8 @@ 89: 89: 89: There were 4 NOTEs +89: +89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -330873,9 +330909,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.025 0.013 197.6 +89: Time: 0.010 0.005 193.2 89: (ns/day) (hour/ns) -89: Performance: 117.190 0.205 +89: Performance: 283.324 0.085 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file @@ -330944,9 +330980,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.019 0.010 196.4 +89: Time: 0.010 0.005 193.3 89: (ns/day) (hour/ns) -89: Performance: 153.903 0.156 +89: Performance: 277.855 0.086 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file @@ -331015,14 +331051,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.020 0.010 197.0 +89: Time: 0.016 0.008 195.5 89: (ns/day) (hour/ns) -89: Performance: 147.115 0.163 +89: Performance: 182.253 0.132 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1415 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1299 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -331044,6 +331080,14 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -331053,14 +331097,6 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -331079,9 +331115,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.022 0.011 197.0 +89: Time: 0.012 0.006 195.0 89: (ns/day) (hour/ns) -89: Performance: 129.347 0.186 +89: Performance: 237.705 0.101 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -331102,14 +331138,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs -89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -331119,6 +331147,14 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data +89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -331136,15 +331172,15 @@ 89: 89: Writing final coordinates. 89: -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_P Core t (s) Wall t (s) (%) -89: Time: 0.023 0.012 197.0 +89: Core t (s) Wall t (s) (%) +89: Time: 0.010 0.005 192.4 89: (ns/day) (hour/ns) -89: Performance: 125.213 0.192 -89: eriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +89: Performance: 287.905 0.083 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_POpened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: eriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -331170,11 +331206,11 @@ 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstr 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: aints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: @@ -331199,13 +331235,13 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.016 0.008 195.7 +89: Time: 0.009 0.005 191.7 89: (ns/day) (hour/ns) -89: Performance: 178.560 0.134 +89: Performance: 318.270 0.075 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +89: Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -331229,14 +331265,6 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs -89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -331244,6 +331272,14 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data +89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -331262,9 +331298,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.019 0.010 196.6 +89: Time: 0.010 0.005 192.3 89: (ns/day) (hour/ns) -89: Performance: 151.668 0.158 +89: Performance: 281.589 0.085 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file @@ -331298,14 +331334,14 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -331325,9 +331361,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.062 0.031 198.8 +89: Time: 0.010 0.005 192.7 89: (ns/day) (hour/ns) -89: Performance: 46.894 0.512 +89: Performance: 276.483 0.087 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file @@ -331388,20 +331424,20 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.018 0.009 194.9 +89: Time: 0.011 0.006 193.7 89: (ns/day) (hour/ns) -89: Performance: 161.853 0.148 +89: Performance: 262.572 0.091 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1559 ms) -89: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (27215 ms total) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1307 ms) +89: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (17053 ms total) 89: 89: [----------] Global test environment tear-down -89: [==========] 13 tests from 1 test suite ran. (27251 ms total) +89: [==========] 13 tests from 1 test suite ran. (17076 ms total) 89: [ PASSED ] 13 tests. -89/96 Test #89: MdrunCoordinationConstraintsTests2Ranks ...... Passed 27.57 sec +89/96 Test #89: MdrunCoordinationConstraintsTests2Ranks ...... Passed 17.34 sec test 90 Start 90: MdrunFEPTests @@ -331469,9 +331505,9 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.054 0.027 199.8 +90: Time: 0.019 0.010 199.4 90: (ns/day) (hour/ns) -90: Performance: 54.475 0.441 +90: Performance: 153.892 0.156 90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_ContinuationPreservesExpandedEnsembleState.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 90: Overriding nsteps with value passed on the command line: 8 steps, 0.008 ps @@ -331492,10 +331528,10 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.029 0.015 198.9 +90: Time: 0.013 0.007 198.4 90: (ns/day) (hour/ns) -90: Performance: 53.284 0.450 -90: [ OK ] ExpandedEnsembleTest.ContinuationPreservesExpandedEnsembleState (80 ms) +90: Performance: 118.127 0.203 +90: [ OK ] ExpandedEnsembleTest.ContinuationPreservesExpandedEnsembleState (41 ms) 90: [ RUN ] ExpandedEnsembleTest.WeightEquilibrationReported 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_WeightEquilibrationReported_input.mdp]: @@ -331554,11 +331590,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.028 0.014 199.6 +90: Time: 0.013 0.006 199.2 90: (ns/day) (hour/ns) -90: Performance: 12.149 1.975 -90: [ OK ] ExpandedEnsembleTest.WeightEquilibrationReported (35 ms) -90: [----------] 2 tests from ExpandedEnsembleTest (116 ms total) +90: Performance: 26.617 0.902 +90: [ OK ] ExpandedEnsembleTest.WeightEquilibrationReported (21 ms) +90: [----------] 2 tests from ExpandedEnsembleTest (62 ms total) 90: 90: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s @@ -331606,7 +331642,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to 2012602293 +90: Setting the LD random seed to -1081212937 90: 90: Generated 153 of the 153 non-bonded parameter combinations 90: @@ -331647,12 +331683,12 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.944 0.472 200.0 +90: Time: 0.050 0.025 199.6 90: (ns/day) (hour/ns) -90: Performance: 3.843 6.245 +90: Performance: 72.127 0.333 90: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_s_energy.edr as single precision energy file 90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 trr version: GMX_trn_file (single precision) -90: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (753 ms) +90: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (241 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp, line 148]: @@ -331698,7 +331734,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to -92741649 +90: Setting the LD random seed to 1467215869 90: 90: Generated 153 of the 153 non-bonded parameter combinations 90: @@ -331739,11 +331775,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.106 0.053 199.8 +90: Time: 0.049 0.024 199.6 90: (ns/day) (hour/ns) -90: Performance: 34.075 0.704 +90: Performance: 74.547 0.322 90: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (175 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (107 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp, line 147]: @@ -331797,7 +331833,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to -37756930 +90: Setting the LD random seed to -12718593 90: 90: Generated 153 of the 153 non-bonded parameter combinations 90: @@ -331838,11 +331874,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.062 0.031 198.3 +90: Time: 0.038 0.019 199.5 90: (ns/day) (hour/ns) -90: Performance: 58.373 0.411 +90: Performance: 95.022 0.253 90: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (152 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (101 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/grompp.mdp, line 147]: @@ -331881,7 +331917,7 @@ 90: neutralize your system with counter ions, possibly in combination with a 90: physiological salt concentration. 90: -90: Setting the LD random seed to -538970498 +90: Setting the LD random seed to 1610061883 90: 90: Generated 171 of the 171 non-bonded parameter combinations 90: @@ -331968,11 +332004,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.053 0.027 199.6 +90: Time: 0.044 0.022 199.6 90: (ns/day) (hour/ns) -90: Performance: 67.870 0.354 +90: Performance: 81.397 0.295 90: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (219 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (196 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp, line 147]: @@ -332011,7 +332047,7 @@ 90: neutralize your system with counter ions, possibly in combination with a 90: physiological salt concentration. 90: -90: Setting the LD random seed to -806372993 +90: Setting the LD random seed to -272792970 90: 90: Generated 190 of the 190 non-bonded parameter combinations 90: @@ -332102,11 +332138,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.051 0.026 199.6 +90: Time: 0.042 0.021 199.6 90: (ns/day) (hour/ns) -90: Performance: 70.551 0.340 +90: Performance: 86.286 0.278 90: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (41 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (36 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp, line 171]: @@ -332157,7 +332193,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 100 steps, 0.1 ps. -90: Setting the LD random seed to 665548775 +90: Setting the LD random seed to -1751712387 90: 90: Generated 153 of the 153 non-bonded parameter combinations 90: @@ -332198,11 +332234,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.227 0.114 199.9 +90: Time: 0.207 0.104 199.9 90: (ns/day) (hour/ns) -90: Performance: 76.748 0.313 +90: Performance: 84.239 0.285 90: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (199 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (188 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s 90: 90: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/relative/grompp.mdp]: @@ -332303,7 +332339,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to -1611309057 +90: Setting the LD random seed to -38899793 90: 90: Generated 136 of the 136 non-bonded parameter combinations 90: @@ -332342,11 +332378,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.079 0.039 199.7 +90: Time: 0.070 0.035 199.7 90: (ns/day) (hour/ns) -90: Performance: 46.043 0.521 +90: Performance: 51.712 0.464 90: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (121 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (117 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s 90: 90: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]: @@ -332453,7 +332489,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to -36018193 +90: Setting the LD random seed to 1071448031 90: 90: Generated 136 of the 136 non-bonded parameter combinations 90: @@ -332492,11 +332528,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.080 0.040 199.7 +90: Time: 0.072 0.036 199.7 90: (ns/day) (hour/ns) -90: Performance: 45.386 0.529 +90: Performance: 50.649 0.474 90: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (124 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (119 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s 90: 90: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/restraints/grompp.mdp]: @@ -332537,7 +332573,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to 1033895903 +90: Setting the LD random seed to -672406017 90: 90: Generated 136 of the 136 non-bonded parameter combinations 90: @@ -332576,11 +332612,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.035 0.018 199.4 +90: Time: 0.026 0.013 199.3 90: (ns/day) (hour/ns) -90: Performance: 103.394 0.232 +90: Performance: 138.628 0.173 90: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (98 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (93 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s 90: 90: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/simtemp/grompp.mdp]: @@ -332619,11 +332655,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.018 0.009 198.6 +90: Time: 0.018 0.009 198.7 90: (ns/day) (hour/ns) -90: Performance: 201.135 0.119 +90: Performance: 204.014 0.118 90: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Setting the LD random seed to -1349263881 +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Setting the LD random seed to -17105867 90: 90: Generated 136 of the 136 non-bonded parameter combinations 90: @@ -332658,7 +332694,7 @@ 90: Estimate for the relative computational load of the PME mesh part: 0.88 90: 90: This run will generate roughly 0 Mb of data -90: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (90 ms) +90: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (89 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp]: @@ -332707,7 +332743,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to 1843237359 +90: Setting the LD random seed to 1524103919 90: 90: Generated 136 of the 136 non-bonded parameter combinations 90: @@ -332746,11 +332782,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.059 0.030 199.7 +90: Time: 0.048 0.024 199.7 90: (ns/day) (hour/ns) -90: Performance: 61.196 0.392 +90: Performance: 75.787 0.317 90: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (113 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (106 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]: @@ -332799,7 +332835,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to -545260205 +90: Setting the LD random seed to 2146434807 90: 90: Generated 136 of the 136 non-bonded parameter combinations 90: @@ -332838,17 +332874,17 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.038 0.019 199.6 +90: Time: 0.030 0.015 199.6 90: (ns/day) (hour/ns) -90: Performance: 94.142 0.255 +90: Performance: 121.663 0.197 90: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (101 ms) -90: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (2190 ms total) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (95 ms) +90: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (1493 ms total) 90: 90: [----------] Global test environment tear-down -90: [==========] 14 tests from 2 test suites ran. (2422 ms total) +90: [==========] 14 tests from 2 test suites ran. (1596 ms total) 90: [ PASSED ] 14 tests. -90/96 Test #90: MdrunFEPTests ................................ Passed 2.65 sec +90/96 Test #90: MdrunFEPTests ................................ Passed 1.78 sec test 91 Start 91: MdrunPullTests @@ -332907,12 +332943,15 @@ 91: 91: Writing final coordinates. 91: +91: NOTE: 11 % of the run time was spent in pair search, +91: you might want to increase nstlist (this has no effect on accuracy) +91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.939 0.470 200.0 +91: Time: 0.028 0.014 199.3 91: (ns/day) (hour/ns) -91: Performance: 3.862 6.214 +91: Performance: 131.182 0.183 91: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.edr as single precision energy file -91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (705 ms) +91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (237 ms) 91: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/1 91: Generating 1-4 interactions: fudge = 0.5 91: Pull group 1 'r_1' has 3 atoms @@ -332962,12 +333001,15 @@ 91: 91: Writing final coordinates. 91: +91: NOTE: 11 % of the run time was spent in pair search, +91: you might want to increase nstlist (this has no effect on accuracy) +91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.052 0.026 199.7 +91: Time: 0.027 0.014 199.3 91: (ns/day) (hour/ns) -91: Performance: 69.747 0.344 +91: Performance: 134.398 0.179 91: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.edr as single precision energy file -91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (249 ms) +91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (222 ms) 91: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/2 91: Generating 1-4 interactions: fudge = 0.5 91: Pull group 1 'r_1' has 3 atoms @@ -333024,11 +333066,11 @@ 91: you might want to increase nstlist (this has no effect on accuracy) 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.039 0.020 199.5 +91: Time: 0.027 0.013 199.4 91: (ns/day) (hour/ns) -91: Performance: 92.581 0.259 +91: Performance: 135.429 0.177 91: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.edr as single precision energy file -91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (241 ms) +91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (224 ms) 91: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/3 91: Generating 1-4 interactions: fudge = 0.5 91: Pull group 1 'r_1' has 3 atoms @@ -333084,17 +333126,17 @@ 91: you might want to increase nstlist (this has no effect on accuracy) 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.038 0.019 199.5 +91: Time: 0.027 0.014 199.3 91: (ns/day) (hour/ns) -91: Performance: 94.156 0.255 +91: Performance: 132.831 0.181 91: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.edr as single precision energy file -91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (243 ms) -91: [----------] 4 tests from PullTest/PullIntegrationTest (1440 ms total) +91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (225 ms) +91: [----------] 4 tests from PullTest/PullIntegrationTest (911 ms total) 91: 91: [----------] Global test environment tear-down -91: [==========] 4 tests from 1 test suite ran. (1463 ms total) +91: [==========] 4 tests from 1 test suite ran. (926 ms total) 91: [ PASSED ] 4 tests. -91/96 Test #91: MdrunPullTests ............................... Passed 1.66 sec +91/96 Test #91: MdrunPullTests ............................... Passed 1.11 sec test 92 Start 92: MdrunRotationTests @@ -333138,7 +333180,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to 834649517 +92: Setting the LD random seed to -18497819 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333157,13 +333199,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.033 0.017 199.3 +92: Time: 0.012 0.006 198.4 92: (ns/day) (hour/ns) -92: Performance: 269.460 0.089 +92: Performance: 719.024 0.033 92: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (24 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (13 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 92: Enforced rotation: Group 0 (iso-pf) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333197,7 +333239,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -436838913 +92: Setting the LD random seed to 1945486079 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333216,13 +333258,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.020 0.010 199.0 +92: Time: 0.010 0.005 197.8 92: (ns/day) (hour/ns) -92: Performance: 450.322 0.053 +92: Performance: 932.187 0.026 92: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (15 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (10 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 92: Enforced rotation: Group 0 (pm) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333256,7 +333298,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -1900021781 +92: Setting the LD random seed to -671322115 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333275,13 +333317,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.022 0.011 199.4 +92: Time: 0.010 0.005 197.7 92: (ns/day) (hour/ns) -92: Performance: 401.915 0.060 +92: Performance: 922.693 0.026 92: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (16 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (10 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 92: Enforced rotation: Group 0 (pm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333315,7 +333357,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -1143439362 +92: Setting the LD random seed to -109054211 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333334,13 +333376,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.019 0.009 199.3 +92: Time: 0.010 0.005 197.8 92: (ns/day) (hour/ns) -92: Performance: 480.682 0.050 +92: Performance: 920.710 0.026 92: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (14 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (11 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 92: Enforced rotation: Group 0 (rm) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333374,7 +333416,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -642058614 +92: Setting the LD random seed to -813961729 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333393,13 +333435,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.017 0.009 199.2 +92: Time: 0.012 0.006 198.2 92: (ns/day) (hour/ns) -92: Performance: 515.460 0.047 +92: Performance: 758.897 0.032 92: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (13 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (11 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 92: Enforced rotation: Group 0 (rm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333433,7 +333475,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to 2004713463 +92: Setting the LD random seed to 1073708575 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333452,13 +333494,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.021 0.010 199.3 +92: Time: 0.011 0.006 198.1 92: (ns/day) (hour/ns) -92: Performance: 428.393 0.056 +92: Performance: 791.439 0.030 92: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (15 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (12 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 92: Enforced rotation: Group 0 (rm2) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333492,7 +333534,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -25264942 +92: Setting the LD random seed to -1073767170 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333511,13 +333553,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.020 0.010 199.4 +92: Time: 0.014 0.007 199.0 92: (ns/day) (hour/ns) -92: Performance: 442.642 0.054 +92: Performance: 660.712 0.036 92: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (14 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (12 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 92: Enforced rotation: Group 0 (rm2-pf) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333551,7 +333593,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -880869542 +92: Setting the LD random seed to -1573321 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333570,13 +333612,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.017 0.009 199.3 +92: Time: 0.010 0.005 198.6 92: (ns/day) (hour/ns) -92: Performance: 516.349 0.046 +92: Performance: 902.758 0.027 92: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (13 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (11 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 92: Enforced rotation: Group 0 (flex) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333610,7 +333652,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -80086025 +92: Setting the LD random seed to -411045207 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333629,13 +333671,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.019 0.009 199.3 +92: Time: 0.012 0.006 198.9 92: (ns/day) (hour/ns) -92: Performance: 478.121 0.050 +92: Performance: 756.520 0.032 92: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (14 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (12 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 92: Enforced rotation: Group 0 (flex-t) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333669,7 +333711,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -229403 +92: Setting the LD random seed to -280888337 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333688,13 +333730,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.021 0.010 199.4 +92: Time: 0.012 0.006 198.9 92: (ns/day) (hour/ns) -92: Performance: 434.428 0.055 +92: Performance: 719.655 0.033 92: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (15 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (12 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 92: Enforced rotation: Group 0 (flex2) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333728,7 +333770,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -2756609 +92: Setting the LD random seed to -1090519046 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333747,13 +333789,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.019 0.010 199.3 +92: Time: 0.012 0.006 198.3 92: (ns/day) (hour/ns) -92: Performance: 464.749 0.052 +92: Performance: 763.478 0.031 92: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (14 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (12 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 92: Enforced rotation: Group 0 (flex2-t) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333787,7 +333829,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -308962561 +92: Setting the LD random seed to -1836248 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333806,19 +333848,19 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.023 0.012 199.4 +92: Time: 0.013 0.006 198.5 92: (ns/day) (hour/ns) -92: Performance: 387.964 0.062 +92: Performance: 709.574 0.034 92: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (16 ms) -92: [----------] 12 tests from RotationWorks/RotationTest (189 ms total) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (12 ms) +92: [----------] 12 tests from RotationWorks/RotationTest (145 ms total) 92: 92: [----------] Global test environment tear-down -92: [==========] 12 tests from 1 test suite ran. (208 ms total) +92: [==========] 12 tests from 1 test suite ran. (160 ms total) 92: [ PASSED ] 12 tests. -92/96 Test #92: MdrunRotationTests ........................... Passed 0.41 sec +92/96 Test #92: MdrunRotationTests ........................... Passed 0.35 sec test 93 Start 93: MdrunSimulatorComparison @@ -333831,7 +333873,7 @@ 93: 93: YOU HAVE 82 DISABLED TESTS 93: -93/96 Test #93: MdrunSimulatorComparison ..................... Passed 0.20 sec +93/96 Test #93: MdrunSimulatorComparison ..................... Passed 0.18 sec test 94 Start 94: MdrunVirtualSiteTests @@ -333878,9 +333920,9 @@ 94: 94: 94: -94: This run will generate roughly 0 Mb of data -94: 94: There were 4 NOTEs +94: +94: This run will generate roughly 0 Mb of data 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Can not increase nstlist because an NVE ensemble is used @@ -333902,29 +333944,29 @@ 94: 94: Dynamic load balancing report: 94: DLB was off during the run due to low measured imbalance. -94: Average load imbalance: 3.2%. -94: The balanceable part of the MD step is 44%, load imbalance is computed from this. -94: Part of the total run time spent waiting due to load imbalance: 1.4%. +94: Average load imbalance: 4.6%. +94: The balanceable part of the MD step is 36%, load imbalance is computed from this. +94: Part of the total run time spent waiting due to load imbalance: 1.7%. 94: 94: -94: NOTE: 50 % of the run time was spent communicating energies, +94: NOTE: 45 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.383 0.192 199.9 +94: Time: 0.011 0.006 197.1 94: (ns/day) (hour/ns) -94: Performance: 4.059 5.913 +94: Performance: 139.451 0.172 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -94: Reading virtual site types... -94: Reading virtual site types... 94: trr version: GMX_trn_file (single precision) 94: trr version: GMX_trn_file (single precision) 94: +94: Reading virtual site types... +94: Reading virtual site types... 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (201 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (12 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: @@ -333956,9 +333998,9 @@ 94: 94: 94: -94: This run will generate roughly 0 Mb of data -94: 94: There were 4 NOTEs +94: +94: This run will generate roughly 0 Mb of data 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Can not increase nstlist because an NVE ensemble is used @@ -333980,27 +334022,27 @@ 94: 94: Dynamic load balancing report: 94: DLB was off during the run due to low measured imbalance. -94: Average load imbalance: 2.9%. -94: The balanceable part of the MD step is 43%, load imbalance is computed from this. -94: Part of the total run time spent waiting due to load imbalance: 1.2%. +94: Average load imbalance: 8.0%. +94: The balanceable part of the MD step is 32%, load imbalance is computed from this. +94: Part of the total run time spent waiting due to load imbalance: 2.5%. 94: 94: -94: NOTE: 46 % of the run time was spent communicating energies, +94: NOTE: 42 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.016 0.008 198.1 +94: Time: 0.008 0.004 196.1 94: (ns/day) (hour/ns) -94: Performance: 94.731 0.253 +94: Performance: 186.089 0.129 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +94: Reading virtual site types... 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: -94: -94: Reading virtual site types... 94: Reading virtual site types... -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (16 ms) +94: +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (10 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]: @@ -334057,27 +334099,27 @@ 94: 94: Dynamic load balancing report: 94: DLB was off during the run due to low measured imbalance. -94: Average load imbalance: 2.9%. -94: The balanceable part of the MD step is 43%, load imbalance is computed from this. -94: Part of the total run time spent waiting due to load imbalance: 1.3%. +94: Average load imbalance: 8.1%. +94: The balanceable part of the MD step is 33%, load imbalance is computed from this. +94: Part of the total run time spent waiting due to load imbalance: 2.6%. 94: 94: -94: NOTE: 46 % of the run time was spent communicating energies, +94: NOTE: 44 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.018 0.009 198.1 +94: Time: 0.009 0.005 196.7 94: (ns/day) (hour/ns) -94: Performance: 86.244 0.278 +94: Performance: 163.734 0.147 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -94: 94: Reading virtual site types... +94: 94: Reading virtual site types... 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (16 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (10 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: @@ -334096,9 +334138,9 @@ 94: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 94: 94: Cleaning up constraints and constant bonded interactions with virtual sites -94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: 94: There are 6 non-linear virtual site constructions. Their contribution to @@ -334107,7 +334149,7 @@ 94: 94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: -94: artifacts. +94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. 94: 94: @@ -334119,7 +334161,7 @@ 94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 94: 94: Note that mdrun will redetermine rlist based on the actual pair-list setup -94: You are using a plain Coulomb cut-off, which might produce +94: 94: This run will generate roughly 0 Mb of data 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -334140,22 +334182,23 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 47 % of the run time was spent communicating energies, +94: NOTE: 44 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.017 0.009 198.1 +94: Time: 0.008 0.004 195.6 94: (ns/day) (hour/ns) -94: Performance: 90.346 0.266 +94: Performance: 200.110 0.120 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +94: 94: Reading virtual site types... 94: Reading virtual site types... 94: -94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (22 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (13 ms) +94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: 94: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -334166,8 +334209,6 @@ 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: -94: Number of degrees of freedom in T-Coupling group System is 45.00 -94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 94: Generated 3 of the 6 non-bonded parameter combinations 94: 94: Excluding 3 bonded neighbours molecule type 'VSTEST' @@ -334175,6 +334216,7 @@ 94: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 94: 94: Cleaning up constraints and constant bonded interactions with virtual sites +94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 94: @@ -334184,19 +334226,19 @@ 94: error significantly. 94: 94: -94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -94: -94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -94: -94: Note that mdrun will redetermine rlist based on the actual pair-list setup -94: -94: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: +94: pectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. 94: 94: 94: 94: There were 4 NOTEs +94: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToEx +94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +94: +94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +94: +94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: 94: This run will generate roughly 0 Mb of data 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -334218,21 +334260,23 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 47 % of the run time was spent communicating energies, +94: NOTE: 44 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.018 0.009 198.3 +94: Time: 0.007 0.004 195.8 94: (ns/day) (hour/ns) -94: Performance: 85.141 0.282 +94: Performance: 209.097 0.115 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +94: 94: Reading virtual site types... 94: Reading virtual site types... 94: -94: +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (13 ms) +94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: 94: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -334243,8 +334287,6 @@ 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (22 ms) -94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 94: Generated 3 of the 6 non-bonded parameter combinations 94: 94: Excluding 3 bonded neighbours molecule type 'VSTEST' @@ -334262,12 +334304,6 @@ 94: error significantly. 94: 94: -94: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: -94: You are using a plain Coulomb cut-off, which might produce artifacts. -94: You might want to consider using PME electrostatics. -94: -94: -94: 94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 94: 94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm @@ -334276,6 +334312,12 @@ 94: 94: This run will generate roughly 0 Mb of data 94: +94: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: +94: You are using a plain Coulomb cut-off, which might produce artifacts. +94: You might want to consider using PME electrostatics. +94: +94: +94: 94: There were 4 NOTEs 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -334296,22 +334338,22 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 47 % of the run time was spent communicating energies, +94: NOTE: 46 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.021 0.010 198.5 +94: Time: 0.009 0.004 197.7 94: (ns/day) (hour/ns) -94: Performance: 74.438 0.322 +94: Performance: 178.570 0.134 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -94: -94: 94: Reading virtual site types... +94: 94: Reading virtual site types... -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (23 ms) +94: +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (14 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: @@ -334379,22 +334421,22 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 46 % of the run time was spent communicating energies, +94: NOTE: 44 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.017 0.008 198.1 +94: Time: 0.007 0.004 196.7 94: (ns/day) (hour/ns) -94: Performance: 92.454 0.260 +94: Performance: 211.086 0.114 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading virtual site types... 94: -94: 94: Reading virtual site types... -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (22 ms) +94: +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (12 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: @@ -334462,22 +334504,22 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 47 % of the run time was spent communicating energies, +94: NOTE: 44 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.016 0.008 198.1 +94: Time: 0.008 0.004 197.4 94: (ns/day) (hour/ns) -94: Performance: 96.457 0.249 +94: Performance: 198.020 0.121 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -94: -94: 94: Reading virtual site types... +94: 94: Reading virtual site types... -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (21 ms) +94: +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (12 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: @@ -334513,9 +334555,6 @@ 94: 94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 94: -94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -94: -94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: 94: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -334524,6 +334563,9 @@ 94: 94: 94: There were 5 NOTEs +94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +94: +94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: 94: This run will generate roughly 0 Mb of data 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -334545,22 +334587,23 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 47 % of the run time was spent communicating energies, +94: NOTE: 44 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.016 0.008 198.1 +94: Time: 0.007 0.003 196.7 94: (ns/day) (hour/ns) -94: Performance: 93.391 0.257 +94: Performance: 226.477 0.106 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +94: 94: Reading virtual site types... 94: Reading virtual site types... 94: -94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (21 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (12 ms) +94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]: 94: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -334571,6 +334614,13 @@ 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: +94: Generated 3 of the 6 non-bonded parameter combinations +94: +94: Excluding 3 bonded neighbours molecule type 'VSTEST' +94: +94: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero +94: +94: Cleaning up constraints and constant bonded interactions with virtual sites 94: Number of degrees of freedom in T-Coupling group System is 45.00 94: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 94: @@ -334585,17 +334635,9 @@ 94: 94: 94: -94: There were 4 NOTEs -94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 -94: Generated 3 of the 6 non-bonded parameter combinations -94: -94: Excluding 3 bonded neighbours molecule type 'VSTEST' -94: -94: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero -94: -94: Cleaning up constraints and constant bonded interactions with virtual sites -94: 94: This run will generate roughly 0 Mb of data +94: +94: There were 4 NOTEs 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Can not increase nstlist because an NVE ensemble is used @@ -334617,27 +334659,27 @@ 94: 94: Dynamic load balancing report: 94: DLB was off during the run due to low measured imbalance. -94: Average load imbalance: 2.1%. -94: The balanceable part of the MD step is 46%, load imbalance is computed from this. -94: Part of the total run time spent waiting due to load imbalance: 1.0%. +94: Average load imbalance: 3.0%. +94: The balanceable part of the MD step is 49%, load imbalance is computed from this. +94: Part of the total run time spent waiting due to load imbalance: 1.5%. 94: 94: -94: NOTE: 46 % of the run time was spent communicating energies, +94: NOTE: 43 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.016 0.008 198.0 +94: Time: 0.007 0.004 196.7 94: (ns/day) (hour/ns) -94: Performance: 94.006 0.255 +94: Performance: 204.938 0.117 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +94: Reading virtual site types... 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -94: Reading virtual site types... 94: 94: Reading virtual site types... 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (15 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (9 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]: @@ -334669,9 +334711,9 @@ 94: 94: 94: -94: There were 4 NOTEs -94: 94: This run will generate roughly 0 Mb of data +94: +94: There were 4 NOTEs 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Can not increase nstlist because an NVE ensemble is used @@ -334693,27 +334735,27 @@ 94: 94: Dynamic load balancing report: 94: DLB was off during the run due to low measured imbalance. -94: Average load imbalance: 2.6%. -94: The balanceable part of the MD step is 48%, load imbalance is computed from this. -94: Part of the total run time spent waiting due to load imbalance: 1.3%. +94: Average load imbalance: 4.0%. +94: The balanceable part of the MD step is 43%, load imbalance is computed from this. +94: Part of the total run time spent waiting due to load imbalance: 1.7%. 94: 94: -94: NOTE: 45 % of the run time was spent communicating energies, +94: NOTE: 43 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.015 0.007 197.8 +94: Time: 0.007 0.004 196.8 94: (ns/day) (hour/ns) -94: Performance: 104.070 0.231 -94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +94: Performance: 216.251 0.111 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading virtual site types... -94: Reading virtual site types... +94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: +94: Reading virtual site types... 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (14 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (8 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 (0 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 @@ -334748,8 +334790,6 @@ 94: 94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 94: -94: Note that mdrun will redetermine rlist based on the actual pair-list setup -94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. @@ -334758,6 +334798,8 @@ 94: 94: There were 4 NOTEs 94: +94: Note that mdrun will redetermine rlist based on the actual pair-list setup +94: 94: This run will generate roughly 0 Mb of data 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -334778,22 +334820,22 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 46 % of the run time was spent communicating energies, +94: NOTE: 44 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.017 0.008 197.9 +94: Time: 0.007 0.004 196.8 94: (ns/day) (hour/ns) -94: Performance: 92.776 0.259 +94: Performance: 211.531 0.113 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -94: Reading virtual site types... 94: Reading virtual site types... +94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: +94: Reading virtual site types... 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (21 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (12 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: @@ -334822,21 +334864,21 @@ 94: error significantly. 94: 94: -94: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: -94: You are using a plain Coulomb cut-off, which might produce artifacts. -94: You might want to consider using PME electrostatics. -94: -94: -94: +94: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToEx 94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 94: 94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 94: 94: Note that mdrun will redetermine rlist based on the actual pair-list setup +94: pectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: +94: You are using a plain Coulomb cut-off, which might produce artifacts. +94: You might want to consider using PME electrostatics. +94: 94: -94: This run will generate roughly 0 Mb of data 94: 94: There were 4 NOTEs +94: +94: This run will generate roughly 0 Mb of data 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 @@ -334856,22 +334898,22 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 48 % of the run time was spent communicating energies, +94: NOTE: 44 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.019 0.010 198.8 +94: Time: 0.007 0.004 196.8 94: (ns/day) (hour/ns) -94: Performance: 79.809 0.301 -94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +94: Performance: 214.149 0.112 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading virtual site types... -94: Reading virtual site types... +94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: +94: Reading virtual site types... 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (20 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (12 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 (0 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 @@ -334902,18 +334944,18 @@ 94: error significantly. 94: 94: -94: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15_input.mdp]: -94: You are using a plain Coulomb cut-off, which might produce artifacts. -94: You might want to consider using PME electrostatics. -94: -94: -94: 94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 94: 94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 94: 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: +94: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15_input.mdp]: +94: You are using a plain Coulomb cut-off, which might produce artifacts. +94: You might want to consider using PME electrostatics. +94: +94: +94: 94: There were 4 NOTEs 94: 94: This run will generate roughly 0 Mb of data @@ -334936,22 +334978,22 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 48 % of the run time was spent communicating energies, +94: NOTE: 43 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.019 0.009 198.7 +94: Time: 0.007 0.003 196.4 94: (ns/day) (hour/ns) -94: Performance: 81.892 0.293 +94: Performance: 227.654 0.105 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading virtual site types... -94: Reading virtual site types... 94: +94: Reading virtual site types... 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (17 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (12 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: @@ -334984,7 +335026,6 @@ 94: 94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 94: -94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -334993,6 +335034,7 @@ 94: 94: 94: There were 4 NOTEs +94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: 94: This run will generate roughly 0 Mb of data 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -335014,22 +335056,22 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 47 % of the run time was spent communicating energies, +94: NOTE: 43 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.016 0.008 198.6 +94: Time: 0.008 0.004 197.2 94: (ns/day) (hour/ns) -94: Performance: 95.415 0.252 -94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +94: Performance: 203.354 0.118 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading virtual site types... -94: Reading virtual site types... +94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: +94: Reading virtual site types... 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (16 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (12 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 (0 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 @@ -335066,6 +335108,8 @@ 94: 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: +94: This run will generate roughly 0 Mb of data +94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. @@ -335073,8 +335117,6 @@ 94: 94: 94: There were 4 NOTEs -94: -94: This run will generate roughly 0 Mb of data 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 @@ -335094,13 +335136,13 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 48 % of the run time was spent communicating energies, +94: NOTE: 43 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.018 0.009 198.7 +94: Time: 0.007 0.003 196.8 94: (ns/day) (hour/ns) -94: Performance: 86.228 0.278 +94: Performance: 224.404 0.107 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -335109,7 +335151,7 @@ 94: Reading virtual site types... 94: 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (17 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (12 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: @@ -335138,6 +335180,12 @@ 94: error significantly. 94: 94: +94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +94: +94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +94: +94: Note that mdrun will redetermine rlist based on the actual pair-list setup +94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. @@ -335146,12 +335194,6 @@ 94: 94: There were 4 NOTEs 94: -94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -94: -94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -94: -94: Note that mdrun will redetermine rlist based on the actual pair-list setup -94: 94: This run will generate roughly 0 Mb of data 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -335172,22 +335214,22 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 48 % of the run time was spent communicating energies, +94: NOTE: 44 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.016 0.008 198.7 +94: Time: 0.007 0.003 196.9 94: (ns/day) (hour/ns) -94: Performance: 97.038 0.247 +94: Performance: 229.295 0.105 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading virtual site types... -94: Reading virtual site types... 94: +94: Reading virtual site types... 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (16 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (12 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: @@ -335250,22 +335292,22 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 48 % of the run time was spent communicating energies, +94: NOTE: 44 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.016 0.008 198.7 +94: Time: 0.007 0.004 197.1 94: (ns/day) (hour/ns) -94: Performance: 95.368 0.252 +94: Performance: 210.541 0.114 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading virtual site types... -94: Reading virtual site types... 94: +94: Reading virtual site types... 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (16 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (12 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 (0 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/22 @@ -335304,12 +335346,6 @@ 94: error significantly. 94: 94: -94: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm -94: -94: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm -94: -94: Note that mdrun will redetermine rlist based on the actual pair-list setup -94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. @@ -335318,6 +335354,12 @@ 94: 94: There were 4 NOTEs 94: +94: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm +94: +94: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm +94: +94: Note that mdrun will redetermine rlist based on the actual pair-list setup +94: 94: This run will generate roughly 0 Mb of data 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -335338,22 +335380,22 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 48 % of the run time was spent communicating energies, +94: NOTE: 44 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.017 0.009 198.7 +94: Time: 0.007 0.004 196.8 94: (ns/day) (hour/ns) -94: Performance: 88.638 0.271 -94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +94: Performance: 215.993 0.111 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading virtual site types... -94: Reading virtual site types... +94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: +94: Reading virtual site types... 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (20 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (15 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: @@ -335380,12 +335422,6 @@ 94: error significantly. 94: 94: -94: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm -94: -94: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm -94: -94: Note that mdrun will redetermine rlist based on the actual pair-list setup -94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. @@ -335394,6 +335430,12 @@ 94: 94: There were 4 NOTEs 94: +94: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm +94: +94: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm +94: +94: Note that mdrun will redetermine rlist based on the actual pair-list setup +94: 94: This run will generate roughly 0 Mb of data 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -335414,22 +335456,22 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 48 % of the run time was spent communicating energies, +94: NOTE: 44 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.019 0.009 198.9 +94: Time: 0.006 0.003 197.1 94: (ns/day) (hour/ns) -94: Performance: 83.544 0.287 -94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +94: Performance: 236.872 0.101 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading virtual site types... -94: Reading virtual site types... +94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: +94: Reading virtual site types... 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (20 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (15 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: @@ -335462,6 +335504,8 @@ 94: 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: +94: This run will generate roughly 0 Mb of data +94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. @@ -335469,8 +335513,6 @@ 94: 94: 94: There were 4 NOTEs -94: -94: This run will generate roughly 0 Mb of data 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Changing nstlist from 8 to 100, rlist from 0.728 to 0.805 @@ -335490,22 +335532,22 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 48 % of the run time was spent communicating energies, +94: NOTE: 44 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.019 0.010 198.8 +94: Time: 0.007 0.003 197.3 94: (ns/day) (hour/ns) -94: Performance: 81.307 0.295 +94: Performance: 223.367 0.107 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading virtual site types... -94: Reading virtual site types... 94: +94: Reading virtual site types... 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (20 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (15 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 (0 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/31 @@ -335518,12 +335560,12 @@ 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/34 (0 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 (0 ms) -94: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (589 ms total) +94: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (266 ms total) 94: 94: [----------] Global test environment tear-down -94: [==========] 37 tests from 2 test suites ran. (624 ms total) +94: [==========] 37 tests from 2 test suites ran. (297 ms total) 94: [ PASSED ] 37 tests. -94/96 Test #94: MdrunVirtualSiteTests ........................ Passed 0.90 sec +94/96 Test #94: MdrunVirtualSiteTests ........................ Passed 0.56 sec test 95 Start 95: EnsembleHistogramPotentialPlugin.ForceCalc @@ -335566,15 +335608,15 @@ 100% tests passed, 0 tests failed out of 96 Label Time Summary: -GTest = 558.87 sec*proc (92 tests) -IntegrationTest = 337.51 sec*proc (31 tests) -MpiTest = 277.66 sec*proc (23 tests) -QuickGpuTest = 95.83 sec*proc (23 tests) -SlowGpuTest = 273.54 sec*proc (14 tests) -SlowTest = 165.69 sec*proc (14 tests) -UnitTest = 55.67 sec*proc (47 tests) +GTest = 174.27 sec*proc (92 tests) +IntegrationTest = 87.33 sec*proc (31 tests) +MpiTest = 120.59 sec*proc (23 tests) +QuickGpuTest = 28.86 sec*proc (23 tests) +SlowGpuTest = 104.31 sec*proc (14 tests) +SlowTest = 72.41 sec*proc (14 tests) +UnitTest = 14.52 sec*proc (47 tests) -Total Test time (real) = 317.66 sec +Total Test time (real) = 98.51 sec touch build-mpi dh_testdir (mkdir -p build/documentation ; cd build/documentation; \ @@ -335789,10 +335831,10 @@ -- Performing Test HAVE_NO_IMPLICIT_INT_FLOAT_CONVERSION - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "8.1.3", minimum required is "4.0.0") found components: pygments -- Found LATEX: /usr/bin/latex --- Configuring done (17.9s) +-- Configuring done (16.3s) -- Generating done (0.8s) -- Build files have been written to: /build/reproducible-path/gromacs-2025.2/build/documentation -/usr/bin/make -j40 manual -C build/documentation +/usr/bin/make -j42 manual -C build/documentation make[1]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/cmake -P /build/reproducible-path/gromacs-2025.2/build/documentation/CMakeFiles/VerifyGlobs.cmake /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.2 -B/build/reproducible-path/gromacs-2025.2/build/documentation --check-build-system CMakeFiles/Makefile.cmake 0 @@ -335809,25 +335851,25 @@ /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/docs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/docs /build/reproducible-path/gromacs-2025.2/build/documentation/docs/CMakeFiles/sphinx-image-conversion.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/documentation/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" /usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/CMakeFiles/tng_io_zlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend @@ -335837,10 +335879,10 @@ cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/muparser /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/_deps/muparser-build /build/reproducible-path/gromacs-2025.2/build/documentation/_deps/muparser-build/CMakeFiles/muparser.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" @@ -335850,563 +335892,563 @@ cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/programs /build/reproducible-path/gromacs-2025.2/build/documentation/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build -/usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +/usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/build +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build -cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/parser.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/scanner.cpp +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/documentation/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/documentation/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/documentation/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/documentation/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/parser.cpp +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/analysis/plots/sgangle.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/sgangle.png -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/build -cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/plots/decomp.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/plots/decomp.png -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr.cpp -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-deprecated-non-prototype -MD -MT src/gromacs/CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/adler32.c.o -MF CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/adler32.c.o.d -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/adler32.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/external/zlib/adler32.c make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/plots/dih.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/plots/dih.png -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr.cpp +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/scanner.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr_array.cpp -cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-deprecated-non-prototype -MD -MT src/gromacs/CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/compress.c.o -MF CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/compress.c.o.d -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/compress.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/external/zlib/compress.c +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/plots/decomp.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/plots/decomp.png make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/errhandler.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make 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-I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/bwt.c -cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/plots/f-angle.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/plots/f-angle.png -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParser.cpp.o -MF CMakeFiles/muparser.dir/src/muParser.cpp.o.d -o CMakeFiles/muparser.dir/src/muParser.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/muparser/src/muParser.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build -cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-deprecated-non-prototype -MD -MT src/gromacs/CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/deflate.c.o -MF CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/deflate.c.o.d -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/deflate.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/external/zlib/deflate.c make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/energyanalysis && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas 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/build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-deprecated-non-prototype -MD -MT src/gromacs/CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/adler32.c.o -MF CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/adler32.c.o.d -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/adler32.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/external/zlib/adler32.c +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/atomic.cpp +cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/plots/f-angle.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch 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/build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/plots/f-bond.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/plots/f-bond.png +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-deprecated-non-prototype -MD -MT src/gromacs/CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/compress.c.o -MF CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/compress.c.o.d -o 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoption.cpp.o -MF CMakeFiles/options.dir/filenameoption.cpp.o.d -o CMakeFiles/options.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/filenameoption.cpp +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoptionmanager.cpp.o -MF 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CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_protocol.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_protocol.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/p2p_protocol.cpp /usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o.d -o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/legacymodules.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/docs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/docs /build/reproducible-path/gromacs-2025.2/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-deprecated-non-prototype -MD -MT src/gromacs/CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/inflate.c.o -MF CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/inflate.c.o.d -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/inflate.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/external/zlib/inflate.c +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/barrier.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/p2p_send_recv.cpp +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o -c 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_wait.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_wait.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_wait.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/p2p_wait.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -D VERSION_VARIABLES=/build/reproducible-path/gromacs-2025.2/build/documentation/VersionInfo.cmake -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/docs/conf.cmakein.py -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/conf.py -D CMAKE_MINIMUM_REQUIRED_VERSION=3.28 -D EXPECTED_DOXYGEN_VERSION=1.8.5 -D EXPECTED_SPHINX_VERSION=4.0.0 -D GMX_ADMIN_DIR=/build/reproducible-path/gromacs-2025.2/admin -D GMX_CLANG_MINIMUM_REQUIRED_VERSION=14 -D GMX_GCC_MINIMUM_REQUIRED_VERSION=11 -D GMX_LMFIT_REQUIRED_VERSION=7.0 -D "GMX_MANUAL_DOI_STRING=This is not a release build of GROMACS, so please reference one of the GROMACS papers and the base release of the manual." -D GMX_TNG_MINIMUM_REQUIRED_VERSION=1.7.10 -D "GMX_SOURCE_DOI_STRING=This is not a release build of GROMACS. Please reference one of the GROMACS papers, as well as the base release that this version is built from. Also, please state what modifcations have been performed or where the version was sourced from." -D GMXAPI_PYTHON_STAGING_DIR=/build/reproducible-path/gromacs-2025.2/build/documentation/python_packaging/gmxapi/gmxapi_staging -D IMAGE_CONVERT_STRING=gmx_image_convert_possible -D REGRESSIONTEST_VERSION=2025.2 -D GMX_CUDA_MINIMUM_REQUIRED_COMPUTE_CAPABILITY=5.0 -D GMX_CUDA_MINIMUM_REQUIRED_VERSION=12.1 -D REQUIRED_OPENCL_MIN_VERSION= -D REGRESSIONTEST_MD5SUM_STRING=unknown -D RELENG_PATH= -D SOURCE_MD5SUM=unknown -D SPHINX_EXTENSION_PATH=/build/reproducible-path/gromacs-2025.2/docs -D "GMX_CURRENT_CONTRIBUTORS_STRING=Mark Abraham, Andrey Alekseenko, Brian Andrews, Vladimir Basov, Paul Bauer, Hugh Bird, Eliane Briand, Ania Brown, Mahesh Doijade, Giacomo Fiorin, Stefan Fleischmann, Sergey Gorelov, Gilles Gouaillardet, Alan Gray, M. Eric Irrgang, Farzaneh Jalalypour, Petter Johansson, Carsten Kutzner, Grzegorz Łazarski, Justin A. Lemkul, Magnus Lundborg, Pascal Merz, Vedran Miletić, Dmitry Morozov, Lukas Müllender, Julien Nabet, Szilárd Páll, Andrea Pasquadibisceglie, Michele Pellegrino, Nicola Piasentin, Daniele Rapetti, Muhammad Umair Sadiq, Hubert Santuz, Roland Schulz, Michael Shirts, Tatiana Shugaeva, Alexey Shvetsov, Philip Turner, Alessandra Villa, Sebastian Wingbermühle" -D "GMX_PREVIOUS_CONTRIBUTORS_STRING=Emile Apol, Rossen Apostolov, James Barnett, Herman J.C. Berendsen, Cathrine Bergh, Par Bjelkmar, Christian Blau, Viacheslav Bolnykh, Kevin Boyd, Aldert van Buuren, Carlo Camilloni, Rudi van Drunen, Anton Feenstra, Oliver Fleetwood, Vytas Gapsys, Gaurav Garg, Gerrit Groenhof, Bert de Groot, Anca Hamuraru, Vincent Hindriksen, Victor Holanda, Aleksei Iupinov, Joe Jordan, Christoph Junghans, Prashanth Kanduri, Dimitrios Karkoulis, Peter Kasson, Sebastian Kehl, Sebastian Keller, Jiri Kraus, Per Larsson, Viveca Lindahl, Erik Marklund, Pieter Meulenhoff, Teemu Murtola, Sander Pronk, Alfons Sijbers, Balint Soproni, David van der Spoel, Peter Tieleman, Carsten Uphoff, Jon Vincent, Teemu Virolainen, Christian Wennberg, Maarten Wolf, Artem Zhmurov" -D "GMX_CURRENT_PROJECT_LEADERS_STRING=Berk Hess, Erik Lindahl" -P /build/reproducible-path/gromacs-2025.2/cmake/gmxConfigureVersionInfo.cmake cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/conf.py cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/index.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/index.rst +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParserCallback.cpp.o -MF CMakeFiles/muparser.dir/src/muParserCallback.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserCallback.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/muparser/src/muParserCallback.cpp +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/huffman.c +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H 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-DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParserDLL.cpp.o -MF CMakeFiles/muparser.dir/src/muParserDLL.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserDLL.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/muparser/src/muParserDLL.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/texindex.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/texindex.rst +[ 0%] Built target internal_rpc_xdr cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/download.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/download.rst +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/huffmem.c +cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/plots/ring.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/plots/ring.png +cd /build/reproducible-path/gromacs-2025.2/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long 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CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/barrier.cpp -cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o.d -o 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CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/merge_sort.c -cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC 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/build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_combination.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/release-notes/2021/2021.1.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/release-notes/2021/2021.1.rst +cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/functions/plots/f-bham.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/functions/plots/f-bham.png +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/release-notes/2021/major/highlights.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/release-notes/2021/major/highlights.rst +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat 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/build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarparams.cpp +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarmodule.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/release-notes/2020/major/removed-functionality.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/release-notes/2020/major/removed-functionality.rst cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/release-notes/2020/major/deprecated-functionality.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/release-notes/2020/major/deprecated-functionality.rst cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/release-notes/2020/major/portability.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/release-notes/2020/major/portability.rst -cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/functions/plots/angle.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units 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/build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarparse.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/release-notes/2019/2019.6.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/release-notes/2019/2019.6.rst cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/release-notes/2019/2019.5.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/release-notes/2019/2019.5.rst cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/release-notes/2019/2019.4.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/release-notes/2019/2019.4.rst +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/release-notes/2019/2019.3.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/release-notes/2019/2019.3.rst +[ 2%] Built target mdrun_objlib cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/release-notes/2019/2019.2.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/release-notes/2019/2019.2.rst -cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/functions/plots/fig-04.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/functions/plots/fig-04.png cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/release-notes/2019/2019.1.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/release-notes/2019/2019.1.rst cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/release-notes/2019/major/highlights.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/release-notes/2019/major/highlights.rst -[ 1%] Built target scanner -cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/functions/plots/bstretch.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/functions/plots/bstretch.png cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/release-notes/2019/major/features.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/release-notes/2019/major/features.rst -cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/functions/plots/chain.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/functions/plots/chain.png cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/release-notes/2019/major/performance.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/release-notes/2019/major/performance.rst cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/release-notes/2019/major/tools.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/release-notes/2019/major/tools.rst +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/release-notes/2019/major/bugs-fixed.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/release-notes/2019/major/bugs-fixed.rst -cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/functions/plots/dummies.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/functions/plots/dummies.png +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarparams.cpp +[ 2%] Built target linearalgebra cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/release-notes/2019/major/removed-functionality.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/release-notes/2019/major/removed-functionality.rst cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/release-notes/2019/major/deprecated-functionality.rst 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&& /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/algorithms/group-concept.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/algorithms/group-concept.rst -cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/special/plots/awh-invN.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/special/plots/awh-invN.png cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/algorithms/molecular-dynamics.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/algorithms/molecular-dynamics.rst +cd 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cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/analysis/general-properties.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/analysis/general-properties.rst -cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/analysis/radial-distribution-function.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/analysis/radial-distribution-function.rst cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/analysis/plots/msdwater.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch 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/build/reproducible-path/gromacs-2025.2/docs/reference-manual/analysis/plots/rama.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/rama.png -cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/analysis/plots/rdfO-O.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/rdfO-O.png cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/analysis/mean-square-displacement.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/analysis/mean-square-displacement.rst cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/analysis/bond-angle-dihedral.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/analysis/bond-angle-dihedral.rst +cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/analysis/plots/rama.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/rama.png +cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/analysis/plots/rdfO-O.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/rdfO-O.png cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/analysis/radius-of-gyration.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/analysis/radius-of-gyration.rst cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/analysis/rmsd.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/analysis/rmsd.rst cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/analysis/plots/rdf.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/rdf.png @@ -336494,11 +336536,13 @@ cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-image-conversion-timestamp.txt make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' [ 34%] Built target sphinx-image-conversion +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +[ 35%] Built target tng_io_obj cd /build/reproducible-path/gromacs-2025.2/build/documentation/_deps/muparser-build && /usr/bin/cmake -E cmake_link_script CMakeFiles/muparser.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -Wall 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src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" @@ -336512,8 +336556,6 @@ cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/pullutil.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/transformationcoordinate.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -[ 37%] Built target tng_io_obj -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' [ 38%] Built target options make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' [ 38%] Built target pulling @@ -336524,24 +336566,24 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/andersentemperaturecoupling.cpp +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include 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-Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/decidegpuusage.cpp +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -MF CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/checkpointhelper.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include 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/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/decidesimulationworkload.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include 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src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build -cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include 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src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/taskassignment.cpp.o -MF CMakeFiles/taskassignment.dir/taskassignment.cpp.o.d -o CMakeFiles/taskassignment.dir/taskassignment.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/taskassignment.cpp -cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include 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Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include 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/build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/andersentemperaturecoupling.cpp -cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include 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/build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/checkpointhelper.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include 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/build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/compositesimulatorelement.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o -MF CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o.d -o CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/computeglobalselement.cpp +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include 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CMakeFiles/taskassignment.dir/taskassignment.cpp.o.d -o CMakeFiles/taskassignment.dir/taskassignment.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/taskassignment.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include 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/build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/domdechelper.cpp +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include 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/build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -MF CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/expandedensembleelement.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include 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/build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/firstorderpressurecoupling.cpp @@ -337393,15 +337435,15 @@ /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/programs /build/reproducible-path/gromacs-2025.2/build/documentation/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/gmxapi /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/api/gmxapi 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api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 -/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/resourceassignment.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/context.cpp @@ -337473,9 +337515,9 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/manual && /usr/bin/sphinx-build -q -b latex -w sphinx-latex.log -d /build/reproducible-path/gromacs-2025.2/build/documentation/docs/manual/_latex_doctrees -t do_latex /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input /build/reproducible-path/gromacs-2025.2/build/documentation/docs/manual WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) /build/reproducible-path/gromacs-2025.2/admin/trigger-post-merge.py:53: UserWarning: This tool requires the `gitlab` package. Try `pip install python-gitlab`. warnings.warn( /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/gmxapi/userguide/usage.rst:131: WARNING: 'any' reference target not found: os.environ [ref.any] @@ -373035,7 +373077,7 @@ ts/type1/urw/times/utmbi8a.pfb> -Output written on gromacs.pdf (831 pages, 13184207 bytes). +Output written on gromacs.pdf (831 pages, 13184200 bytes). Transcript written on gromacs.log. cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/manual && /usr/bin/cmake -E chdir /build/reproducible-path/gromacs-2025.2/build/documentation/docs/manual /usr/bin/pdflatex -interaction=nonstopmode gromacs.tex This is pdfTeX, Version 3.141592653-2.6-1.40.28 (TeX Live 2025/Debian) (preloaded format=pdflatex) @@ -377743,7 +377785,7 @@ /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.2/build/documentation/CMakeFiles 0 make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -j40 man -C build/documentation +/usr/bin/make -j42 man -C build/documentation make[1]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/cmake -P /build/reproducible-path/gromacs-2025.2/build/documentation/CMakeFiles/VerifyGlobs.cmake /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.2 -B/build/reproducible-path/gromacs-2025.2/build/documentation --check-build-system CMakeFiles/Makefile.cmake 0 @@ -377759,16 +377801,16 @@ /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/docs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/docs /build/reproducible-path/gromacs-2025.2/build/documentation/docs/CMakeFiles/sphinx-image-conversion.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/documentation/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend /usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/depend @@ -377776,25 +377818,25 @@ cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/CMakeFiles/tng_io_zlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/muparser /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/_deps/muparser-build /build/reproducible-path/gromacs-2025.2/build/documentation/_deps/muparser-build/CMakeFiles/muparser.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/programs /build/reproducible-path/gromacs-2025.2/build/documentation/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' @@ -377804,123 +377846,123 @@ make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/documentation/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/documentation/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-image-conversion.dir/build'. +cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/documentation/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/documentation/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. +make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-image-conversion.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_zlib.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_zlib.dir/build'. +make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build -/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Nothing to be done for '_deps/muparser-build/CMakeFiles/muparser.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' [ 5%] Built target sphinx-image-conversion [ 5%] Built target internal_rpc_xdr -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for '_deps/muparser-build/CMakeFiles/muparser.dir/build'. +[ 5%] Built target lmfit_objlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' [ 5%] Built target scanner -[ 5%] Built target lmfit_objlib -[ 5%] Built target energyanalysis +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -[ 5%] Built target mdrun_objlib -[ 5%] Built target gmx_objlib -[ 8%] Built target release-version-info -[ 11%] Built target options -[ 11%] Built target tng_io_obj -[ 11%] Built target muparser -[ 11%] Built target tng_io_zlib -[ 8%] Built target linearalgebra -/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend +[ 7%] Built target tng_io_zlib +[ 7%] Built target linearalgebra +[ 7%] Built target energyanalysis +[ 8%] Built target tng_io_obj +[ 8%] Built target mdrun_objlib +[ 8%] Built target gmx_objlib +[ 10%] Built target muparser /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +[ 11%] Built target thread_mpi +[ 11%] Built target release-version-info +[ 13%] Built target options +/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/docs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/docs /build/reproducible-path/gromacs-2025.2/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake "--color=" -[ 13%] Built target thread_mpi +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-input-rst.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -[ 38%] Built target sphinx-input-rst make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -[ 38%] Built target pulling +[ 13%] Built target pulling +[ 35%] Built target colvars_objlib +[ 41%] Built target sphinx-input-rst /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" -[ 41%] Built target colvars_objlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +[ 41%] Built target taskassignment make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build -[ 41%] Built target taskassignment make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' @@ -377945,9 +377987,9 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -[100%] Built target gmx make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build +[100%] Built target gmx make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' @@ -377987,9 +378029,9 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/sphinx-build -q -b man -w sphinx-man.log -d /build/reproducible-path/gromacs-2025.2/build/documentation/docs/_man_doctrees -t do_man /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input /build/reproducible-path/gromacs-2025.2/build/documentation/docs/man WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) /build/reproducible-path/gromacs-2025.2/admin/trigger-post-merge.py:53: UserWarning: This tool requires the `gitlab` package. Try `pip install python-gitlab`. warnings.warn( make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' @@ -377998,7 +378040,7 @@ /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.2/build/documentation/CMakeFiles 0 make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -j40 webpage -C build/documentation +/usr/bin/make -j42 webpage -C build/documentation make[1]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/cmake -P /build/reproducible-path/gromacs-2025.2/build/documentation/CMakeFiles/VerifyGlobs.cmake /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.2 -B/build/reproducible-path/gromacs-2025.2/build/documentation --check-build-system CMakeFiles/Makefile.cmake 0 @@ -378014,15 +378056,15 @@ /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/docs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/docs /build/reproducible-path/gromacs-2025.2/build/documentation/docs/CMakeFiles/sphinx-image-conversion.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/documentation/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend @@ -378031,95 +378073,92 @@ /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation 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Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis 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Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/muparser /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/_deps/muparser-build /build/reproducible-path/gromacs-2025.2/build/documentation/_deps/muparser-build/CMakeFiles/muparser.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/docs/doxygen /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/muparser /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/_deps/muparser-build 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'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. +make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. @@ -378130,83 +378169,86 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build [ 5%] Built target sphinx-image-conversion make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -[ 5%] Built target scanner [ 5%] Built target lmfit_objlib +[ 5%] Built target scanner [ 5%] Built target internal_rpc_xdr -[ 7%] Built target linearalgebra [ 7%] Built target tng_io_zlib -[ 8%] Built target thread_mpi +[ 7%] Built target energyanalysis +[ 8%] Built target tng_io_obj make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +[ 8%] Built target linearalgebra +[ 8%] Built target mdrun_objlib [ 8%] Built target gmx_objlib -[ 8%] Built target energyanalysis -[ 10%] Built target options -[ 11%] Built target tng_io_obj +[ 10%] Built target muparser +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +[ 11%] Built target options +[ 13%] Built target thread_mpi make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -[ 13%] Built target muparser -[ 13%] Built target mdrun_objlib -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -[ 13%] Built target release-version-info -[ 13%] Built target doxygen-source-timestamp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +[ 13%] Built target release-version-info /usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-version.dir/build.make docs/doxygen/CMakeFiles/doxygen-version.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/docs/doxygen /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen/CMakeFiles/doxygen-version.dir/DependInfo.cmake "--color=" -[ 16%] Built target colvars_objlib +[ 13%] Built target doxygen-source-timestamp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/docs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/docs /build/reproducible-path/gromacs-2025.2/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake "--color=" +[ 16%] Built target colvars_objlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-version.dir/build.make docs/doxygen/CMakeFiles/doxygen-version.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen && /usr/bin/cmake -D VERSION_VARIABLES=/build/reproducible-path/gromacs-2025.2/build/documentation/VersionInfo.cmake -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/docs/doxygen/Doxyfile-version.cmakein -D VERSION_OUT=Doxyfile-version -P /build/reproducible-path/gromacs-2025.2/cmake/gmxConfigureVersionInfo.cmake make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen && /usr/bin/cmake -D VERSION_VARIABLES=/build/reproducible-path/gromacs-2025.2/build/documentation/VersionInfo.cmake -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/docs/doxygen/Doxyfile-version.cmakein -D VERSION_OUT=Doxyfile-version -P /build/reproducible-path/gromacs-2025.2/cmake/gmxConfigureVersionInfo.cmake make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-input-rst.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' [ 16%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend -cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen && /usr/bin/cmake -E touch Doxyfile-version /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend +cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen && /usr/bin/cmake -E touch Doxyfile-version make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" +[ 41%] Built target sphinx-input-rst make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -[ 19%] Built target doxygen-version -[ 41%] Built target sphinx-input-rst -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-xml.dir/build.make docs/doxygen/CMakeFiles/doxygen-xml.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build +[ 41%] Built target doxygen-version +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-xml.dir/build.make docs/doxygen/CMakeFiles/doxygen-xml.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/docs/doxygen /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen/CMakeFiles/doxygen-xml.dir/DependInfo.cmake "--color=" +[ 41%] Built target taskassignment make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -[ 41%] Built target taskassignment -[ 42%] Built target modularsimulator make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-xml.dir/build.make docs/doxygen/CMakeFiles/doxygen-xml.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen/depgraphs +[ 42%] Built target modularsimulator +/usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=xml -P RunDoxygen.cmake NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings. Running Doxygen... @@ -378230,10 +378272,10 @@ cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/gmxapi /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/api/gmxapi /build/reproducible-path/gromacs-2025.2/build/documentation/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. @@ -378293,9 +378335,9 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/sphinx-build -q -b html -w sphinx-html.log -d /build/reproducible-path/gromacs-2025.2/build/documentation/docs/_html_doctrees -t do_html /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input /build/reproducible-path/gromacs-2025.2/build/documentation/docs/html WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) /build/reproducible-path/gromacs-2025.2/admin/trigger-post-merge.py:53: UserWarning: This tool requires the `gitlab` package. Try `pip install python-gitlab`. warnings.warn( The following warnings were produced by Doxygen: @@ -378329,19 +378371,19 @@ /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/electricfield.cpp:186: warning: @copybrief or @copydoc target 'IForceProvider::calculateForces()' not found /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/checkpoint.h:120: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/checkpoint.h:125: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found -/build/reproducible-path/gromacs-2025.2/api/legacy/include/gromacs/utility/stringutil.h:99: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found -/build/reproducible-path/gromacs-2025.2/api/legacy/include/gromacs/utility/stringutil.h:143: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found /build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/checkpointdata.h:256: warning: @copybrief or @copydoc target 'CheckpointData::scalar' not found -/build/reproducible-path/gromacs-2025.2/src/gromacs/selection/sm_insolidangle.cpp:99: warning: unable to resolve reference to 'sm_insolidangle' for \ref command +/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include/gromacs/simd/simd.h:398: warning: unable to resolve reference to 'SimdReal' for \ref command +/build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/requirements.cpp:59: warning: unable to resolve reference to 'ChangeSettingType' for \ref command /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include/gromacs/utility/strconvert.h:183: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:170: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include/gromacs/utility/strconvert.h:118: warning: @copybrief or @copydoc target 'fromString(const char *)' not found -/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include/gromacs/utility/strconvert.h:188: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include/gromacs/simd/simd_memory.h:154: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(pointer, pointer)' not found /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include/gromacs/simd/simd_memory.h:163: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(U)' not found -/build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/requirements.cpp:59: warning: unable to resolve reference to 'ChangeSettingType' for \ref command +/build/reproducible-path/gromacs-2025.2/api/legacy/include/gromacs/utility/stringutil.h:99: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found +/build/reproducible-path/gromacs-2025.2/api/legacy/include/gromacs/utility/stringutil.h:143: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found +/build/reproducible-path/gromacs-2025.2/src/gromacs/selection/sm_insolidangle.cpp:99: warning: unable to resolve reference to 'sm_insolidangle' for \ref command +/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include/gromacs/utility/strconvert.h:188: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include/gromacs/simd/simd.h:295: warning: unable to resolve reference to 'SimdReal' for \ref command -/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include/gromacs/simd/simd.h:398: warning: unable to resolve reference to 'SimdReal' for \ref command /build/reproducible-path/gromacs-2025.2/api/legacy/include/gromacs/options/optionflags.h:107: warning: explicit link request to 'OptionFlag' could not be resolved /build/reproducible-path/gromacs-2025.2/api/legacy/include/gromacs/selection/selectionenums.h:82: warning: explicit link request to 'SelectionFlag' could not be resolved /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/requirements.cpp:63: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command @@ -378564,14 +378606,14 @@ cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=user -P RunDoxygen.cmake NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings. Running Doxygen... -warning: Tag 'MSCGEN_PATH' at line 40 of file 'Doxyfile-common' has become obsolete. - To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" /build/reproducible-path/gromacs-2025.2/docs/doxygen/doxygenxml.py:58: SyntaxWarning: invalid escape sequence '\l' contents of the detailed description (presence of a \libinternal command in /build/reproducible-path/gromacs-2025.2/docs/doxygen/doxygenxml.py:343: SyntaxWarning: invalid escape sequence '\i' self, "\internal does not cover whole documentation" /build/reproducible-path/gromacs-2025.2/docs/doxygen/doxygenxml.py:350: SyntaxWarning: invalid escape sequence '\l' self, "\libinternal should not be used inside \internal" +warning: Tag 'MSCGEN_PATH' at line 40 of file 'Doxyfile-common' has become obsolete. + To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" Scanning source tree... Reading source files... Reading Doxygen XML files... @@ -378586,11 +378628,11 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/docs/doxygen /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen/CMakeFiles/doxygen-lib.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-full.dir/build.make docs/doxygen/CMakeFiles/doxygen-full.dir/build -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-lib.dir/build.make docs/doxygen/CMakeFiles/doxygen-lib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen/depgraphs +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-lib.dir/build.make docs/doxygen/CMakeFiles/doxygen-lib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen/depgraphs cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=full -P RunDoxygen.cmake @@ -378626,9 +378668,9 @@ /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/nbnxm_enums.h:82: warning: unable to resolve reference to 'ElecType' for \ref command /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/nbnxm_enums.h:106: warning: unable to resolve reference to 'VdwType' for \ref command /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/requirements.cpp:59: warning: unable to resolve reference to 'ChangeSettingType' for \ref command +/build/reproducible-path/gromacs-2025.2/api/legacy/include/gromacs/utility/stringutil.h:418: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:170: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/requirements.cpp:63: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command -/build/reproducible-path/gromacs-2025.2/api/legacy/include/gromacs/utility/stringutil.h:418: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.2/api/legacy/include/gromacs/utility/stringutil.h:99: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found /build/reproducible-path/gromacs-2025.2/api/legacy/include/gromacs/utility/stringutil.h:143: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/selectioncollection.cpp:978: warning: Member swap(SelectionCollection &lhs, SelectionCollection &rhs) noexcept (function) of namespace gmx is not documented. @@ -379475,16 +379517,16 @@ /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/nbnxm_enums.h:82: warning: unable to resolve reference to 'ElecType' for \ref command /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/nbnxm_enums.h:106: warning: unable to resolve reference to 'VdwType' for \ref command /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/requirements.cpp:59: warning: unable to resolve reference to 'ChangeSettingType' for \ref command -/build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:170: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command -/build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/requirements.cpp:63: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command +/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include/gromacs/simd/simd.h:398: warning: unable to resolve reference to 'SimdReal' for \ref command /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include/gromacs/utility/strconvert.h:183: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.2/api/legacy/include/gromacs/utility/stringutil.h:418: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found +/build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:170: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include/gromacs/utility/strconvert.h:118: warning: @copybrief or @copydoc target 'fromString(const char *)' not found -/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include/gromacs/simd/simd.h:398: warning: unable to resolve reference to 'SimdReal' for \ref command +/build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/requirements.cpp:63: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command /build/reproducible-path/gromacs-2025.2/api/legacy/include/gromacs/utility/stringutil.h:99: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found /build/reproducible-path/gromacs-2025.2/api/legacy/include/gromacs/utility/stringutil.h:143: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found -/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include/gromacs/simd/simd.h:295: warning: unable to resolve reference to 'SimdReal' for \ref command /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include/gromacs/utility/strconvert.h:188: warning: @copybrief or @copydoc target 'intToString(int)' not found +/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include/gromacs/simd/simd.h:295: warning: unable to resolve reference to 'SimdReal' for \ref command /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include/gromacs/simd/simd.h:340: warning: unable to resolve reference to 'SimdInt32' for \ref command /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/pme.h:323: warning: unable to resolve reference to 'pme_gpu_supports_input' for \ref command /build/reproducible-path/gromacs-2025.2/api/legacy/include/gromacs/options/optionflags.h:107: warning: explicit link request to 'OptionFlag' could not be resolved @@ -380705,8 +380747,6 @@ /build/reproducible-path/gromacs-2025.2/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/_logging.py:docstring of gmxapi._logging:13: WARNING: 'any' reference target not found: logging.StreamHandler [ref.any] /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/gmxapi/userguide/usage.rst:131: WARNING: 'any' reference target not found: os.environ [ref.any] /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/release-notes/2022/2022.1.rst:181: WARNING: 'any' reference target not found: subprocess.run [ref.any] -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -[100%] Built target webpage-sphinx The following warnings were produced by Doxygen: /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/biasgrid.h:279: warning: the \endcond does not have a corresponding \cond in this file /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/biasgrid.h:279: warning: the \endcond does not have a corresponding \cond in this file @@ -380729,19 +380769,19 @@ /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/nbnxm_enums.h:82: warning: unable to resolve reference to 'ElecType' for \ref command /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/nbnxm_enums.h:106: warning: unable to resolve reference to 'VdwType' for \ref command /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/requirements.cpp:59: warning: unable to resolve reference to 'ChangeSettingType' for \ref command -/build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:170: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command -/build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/requirements.cpp:63: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command +/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include/gromacs/simd/simd.h:398: warning: unable to resolve reference to 'SimdReal' for \ref command /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include/gromacs/utility/strconvert.h:183: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.2/api/legacy/include/gromacs/utility/stringutil.h:418: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found +/build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:170: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include/gromacs/utility/strconvert.h:118: warning: @copybrief or @copydoc target 'fromString(const char *)' not found -/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include/gromacs/simd/simd.h:398: warning: unable to resolve reference to 'SimdReal' for \ref command /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include/gromacs/simd/simd_memory.h:154: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(pointer, pointer)' not found /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include/gromacs/simd/simd_memory.h:163: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(U)' not found +/build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/requirements.cpp:63: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command /build/reproducible-path/gromacs-2025.2/api/legacy/include/gromacs/utility/stringutil.h:99: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found /build/reproducible-path/gromacs-2025.2/api/legacy/include/gromacs/utility/stringutil.h:143: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found -/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include/gromacs/simd/simd.h:295: warning: unable to resolve reference to 'SimdReal' for \ref command /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/sm_insolidangle.cpp:99: warning: unable to resolve reference to 'sm_insolidangle' for \ref command /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include/gromacs/utility/strconvert.h:188: warning: @copybrief or @copydoc target 'intToString(int)' not found +/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include/gromacs/simd/simd.h:295: warning: unable to resolve reference to 'SimdReal' for \ref command /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include/gromacs/simd/simd.h:340: warning: unable to resolve reference to 'SimdInt32' for \ref command /build/reproducible-path/gromacs-2025.2/api/legacy/include/gromacs/options/optionflags.h:107: warning: explicit link request to 'OptionFlag' could not be resolved /build/reproducible-path/gromacs-2025.2/api/legacy/include/gromacs/selection/selectionenums.h:82: warning: explicit link request to 'SelectionFlag' could not be resolved @@ -380840,8 +380880,6 @@ warning: Include graph for 'partition.cpp' not generated, too many nodes (61), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. /build/reproducible-path/gromacs-2025.2/src/gromacs/domdec/reversetopology.cpp:412: warning: Member dd_make_reverse_top(FILE *fplog, gmx_domdec_t *dd, const gmx_mtop_t &mtop, const gmx::VirtualSitesHandler *vsite, const t_inputrec &inputrec, const DDBondedChecking ddBondedChecking) (function) of file reversetopology.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/ewald.cpp:73: warning: Member cvec (typedef) of file ewald.cpp is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/pme.cpp:578: warning: Member initGrids(gmx::ArrayRef< PmeAndFftGrids > gridsSet, const gmx_pme_t &pme, const bool requestReproducibility, gmx::ArrayRef< std::vector< AlignedVector< real > > > gridsStorage) (function) of file pme.cpp is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/pme.cpp:1799: warning: Member parallel_3dfft_destroy(gmx_parallel_3dfft *pfft_setup) (function) of file pme.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/pme_force_sender_gpu_impl.h:58: warning: Member hardware_destructive_interference_size (variable) of file pme_force_sender_gpu_impl.h is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/pme_gather_sycl.cpp:702: warning: Member INSTANTIATE_2(order, numGrids, threadsPerAtom, subGroupSize) (macro definition) of file pme_gather_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/pme_gather_sycl.cpp:706: warning: Member INSTANTIATE(order, subGroupSize) (macro definition) of file pme_gather_sycl.cpp is not documented. @@ -380898,6 +380936,8 @@ /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/pme_solve_sycl.cpp:54: warning: Member mode (typedef) of file pme_solve_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/pme_spread_sycl.cpp:438: warning: Member INSTANTIATE_2(order, numGrids, threadsPerAtom, subGroupSize) (macro definition) of file pme_spread_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/pme_spread_sycl.cpp:444: warning: Member INSTANTIATE(order, subGroupSize) (macro definition) of file pme_spread_sycl.cpp is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/pme.cpp:578: warning: Member initGrids(gmx::ArrayRef< PmeAndFftGrids > gridsSet, const gmx_pme_t &pme, const bool requestReproducibility, gmx::ArrayRef< std::vector< AlignedVector< real > > > gridsStorage) (function) of file pme.cpp is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/pme.cpp:1799: warning: Member parallel_3dfft_destroy(gmx_parallel_3dfft *pfft_setup) (function) of file pme.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests/pmegathertest.cpp:445: warning: Member registerDynamicalPmeGatherTests(const Range< int > hardwareContextIndexRange) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests/pmesolvetest.cpp:129: warning: Member enumValueToString(PmeSolveAlgorithm enumValue) (function) of namespace gmx::test::anonymous_namespace{pmesolvetest.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests/pmesolvetest.cpp:136: warning: Member enumValueToString(GridOrdering enumValue) (function) of namespace gmx::test::anonymous_namespace{pmesolvetest.cpp} is not documented. @@ -380906,14 +380946,18 @@ /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests/pmesplinespreadtest.cpp:104: warning: Member c_testSystems (variable) of namespace gmx::test::anonymous_namespace{pmesplinespreadtest.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests/pmesolvetest.cpp:435: warning: Member registerDynamicalPmeSolveTests(const Range< int > hardwareContextIndexRange) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests/pmegathertest.cpp:445: warning: Member registerDynamicalPmeGatherTests(const Range< int > hardwareContextIndexRange) (function) of namespace gmx::test is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/fft/tests/fft.cpp:303: warning: Member FFTTest3DParameters (typedef) of namespace gmx::test::anonymous_namespace{fft.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/fft/gpu_3dfft_cufftmp.cpp:102: warning: Member handleCufftError(cufftResult_t status, const char *msg) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/fft/gpu_3dfft_sycl_vkfft.cpp:258: warning: Member launchVkFft(const DeviceBuffer< float > &realGrid, const DeviceBuffer< float > &complexGrid, NativeQueue queue, gmx_fft_direction fftDirection, VkFFTApplication *application, VkFFTLaunchParams *launchParams) (function) of namespace gmx is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/fft/tests/fft.cpp:303: warning: Member FFTTest3DParameters (typedef) of namespace gmx::test::anonymous_namespace{fft.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/fft/tests/fft_mpi.cpp:72: warning: Member GpuFftTestParams (typedef) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/fft/tests/fft_mpi.cpp:77: warning: Member GpuFftTestGridParams (typedef) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/fft/tests/fft_mpi.cpp:79: warning: Member getGpuAwareMpiStatusForFftBackend(const FftBackend fftBackend) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/fft/tests/fft_mpi.cpp:266: warning: Member inputGrids (variable) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/fft/tests/fft_mpi.cpp:270: warning: Member inputBackends (variable) of namespace gmx::test is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/fileioxdrserializer.cpp:82: warning: Member c_int32Value (variable) of namespace gmx::test::anonymous_namespace{fileioxdrserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/fileioxdrserializer.cpp:83: warning: Member c_int64Value (variable) of namespace gmx::test::anonymous_namespace{fileioxdrserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/fileioxdrserializer.cpp:85: warning: Member c_intAndFloat32 (variable) of namespace gmx::test::anonymous_namespace{fileioxdrserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/fileioxdrserializer.cpp:86: warning: Member c_intAndFloat64 (variable) of namespace gmx::test::anonymous_namespace{fileioxdrserializer.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/filetypes.cpp:63: warning: Member TypeAndName (typedef) of namespace gmx::test::anonymous_namespace{filetypes.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/filetypes.cpp:65: warning: Member FileTypeTestParams (typedef) of namespace gmx::test::anonymous_namespace{filetypes.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/filetypes.cpp:116: warning: Member testParams (variable) of namespace gmx::test::anonymous_namespace{filetypes.cpp} is not documented. @@ -380922,10 +380966,6 @@ /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/matio.cpp:94: warning: Member getReferenceMapping() (function) of namespace gmx::test::anonymous_namespace{matio.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/matio.cpp:211: warning: Member generateReferenceMatrix4x3() (function) of namespace gmx::test::anonymous_namespace{matio.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/matio.cpp:234: warning: Member compareRealValues(const t_matrix &input, real **values, basic_mdspan< const float, extents< 4, 3 > > ref) (function) of namespace gmx::test::anonymous_namespace{matio.cpp} is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/fileioxdrserializer.cpp:82: warning: Member c_int32Value (variable) of namespace gmx::test::anonymous_namespace{fileioxdrserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/fileioxdrserializer.cpp:83: warning: Member c_int64Value (variable) of namespace gmx::test::anonymous_namespace{fileioxdrserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/fileioxdrserializer.cpp:85: warning: Member c_intAndFloat32 (variable) of namespace gmx::test::anonymous_namespace{fileioxdrserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/fileioxdrserializer.cpp:86: warning: Member c_intAndFloat64 (variable) of namespace gmx::test::anonymous_namespace{fileioxdrserializer.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/xvgio.cpp:76: warning: Member compareValues(basic_mdspan< const double, dynamicExtents2D > ref, basic_mdspan< const double, dynamicExtents2D > test) (function) of namespace gmx::test::anonymous_namespace{xvgio.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp:110: warning: Member c_numAtomTypes (variable) of namespace gmx::test::anonymous_namespace{nb_free_energy.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp:520: warning: Member c_softcoreBeutlerAlphaOrGapsysLinpointScaling (variable) of namespace gmx::test::anonymous_namespace{nb_free_energy.cpp} is not documented. @@ -380998,16 +381038,12 @@ /build/reproducible-path/gromacs-2025.2/src/gromacs/hardware/device_management_sycl_intel_device_ids.cpp:611: warning: Member getHardwareVersionFromIntelProductConfig(const IntelProductConfig productConfig) (function) of file device_management_sycl_intel_device_ids.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/hardware/device_management_sycl_intel_device_ids.cpp:622: warning: Member getProductConfigFromPciExpressID(unsigned int pciExpressID) (function) of file device_management_sycl_intel_device_ids.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/hardware/device_management_sycl_intel_device_ids.cpp:138: warning: Member c_pciExpressIdsForProduct (variable) of file device_management_sycl_intel_device_ids.cpp is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/hardware/hardwaretopology.cpp:1103: warning: Member detectCpuLimit(const std::string &root="") (function) of namespace gmx::anonymous_namespace{hardwaretopology.cpp} is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/hardware/hardwaretopology.cpp:1184: warning: Member setMaxThreads(float cpuLimit, int topologyCpus, int systemCpus) (function) of namespace gmx::anonymous_namespace{hardwaretopology.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/hardware/simd_support.cpp:70: warning: Member simdString(SimdType s) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/hardware/simd_support.cpp:199: warning: Member simdCompiled() (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/hardware/tests/device_management.cpp:111: warning: Member uuidToString(const std::array< std::byte, 16 > &uuid) (function) of namespace gmx::test::anonymous_namespace{device_management.cpp} is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/hardware/hardwaretopology.cpp:1103: warning: Member detectCpuLimit(const std::string &root="") (function) of namespace gmx::anonymous_namespace{hardwaretopology.cpp} is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/hardware/hardwaretopology.cpp:1184: warning: Member setMaxThreads(float cpuLimit, int topologyCpus, int systemCpus) (function) of namespace gmx::anonymous_namespace{hardwaretopology.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/hardware/tests/mockhardwaretopology.cpp:166: warning: Member checkHardwareTopology(TestReferenceChecker *checker, const HardwareTopology &hwTop) (function) of namespace gmx::test::anonymous_namespace{mockhardwaretopology.cpp} is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/bonded.cpp:3057: warning: Member CmapForceStructure (typedef) of namespace anonymous_namespace{bonded.cpp} is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/bonded.cpp:3059: warning: Member processCmapForceComponent(const gmx::RVec a, const gmx::RVec b, const real df, const real gaa, const real fga, const real gbb, const real hgb, const int dim) (function) of namespace anonymous_namespace{bonded.cpp} is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/bonded.cpp:3075: warning: Member applyCmapForceComponent(const gmx::RVec forceComponent) (function) of namespace anonymous_namespace{bonded.cpp} is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/bonded.cpp:3086: warning: Member accumulateCmapForces(const rvec x[], rvec4 f[], rvec fshift[], const t_pbc *pbc, const gmx::RVec r_ij, const gmx::RVec r_kj, const gmx::RVec r_kl, const gmx::RVec a, const gmx::RVec b, gmx::RVec h, const real ra2r, const real rb2r, const real rgr, const real rg, const int ai, const int aj, const int ak, const int al, const real df, const int t1, const int t2) (function) of namespace anonymous_namespace{bonded.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/listed_forces_gpu_impl_gpu.cpp:67: warning: Member chooseSubGroupSizeForDevice(const DeviceInformation &deviceInfo) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/listed_forces_gpu_impl_gpu.cpp:61: warning: Member c_threadsPerBlock (variable) of file listed_forces_gpu_impl_gpu.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/listed_forces_gpu_internal_sycl.cpp:875: warning: Member mode (typedef) of namespace gmx is not documented. @@ -381028,28 +381064,32 @@ /build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/listed_forces_gpu_internal_sycl.cpp:878: warning: Member bondedKernel(sycl::handler &cgh, const BondedGpuKernelParameters &kernelParams, const DeviceBuffer< t_iatom > gm_iatoms_[numFTypesOnGpu], float *__restrict__ gm_vTot, const t_iparams *__restrict__ gm_forceParams_, const sycl::float4 *__restrict__ gm_xq_, Float3 *__restrict__ gm_f_, Float3 *__restrict__ gm_fShift_) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/listed_forces_gpu_internal_sycl.cpp:64: warning: Member c_deg2RadF (variable) of file listed_forces_gpu_internal_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/listed_forces_gpu_internal_sycl.cpp:65: warning: Member c_Pi (variable) of file listed_forces_gpu_internal_sycl.cpp is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/bonded.cpp:3057: warning: Member CmapForceStructure (typedef) of namespace anonymous_namespace{bonded.cpp} is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/bonded.cpp:3059: warning: Member processCmapForceComponent(const gmx::RVec a, const gmx::RVec b, const real df, const real gaa, const real fga, const real gbb, const real hgb, const int dim) (function) of namespace anonymous_namespace{bonded.cpp} is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/bonded.cpp:3075: warning: Member applyCmapForceComponent(const gmx::RVec forceComponent) (function) of namespace anonymous_namespace{bonded.cpp} is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/bonded.cpp:3086: warning: Member accumulateCmapForces(const rvec x[], rvec4 f[], rvec fshift[], const t_pbc *pbc, const gmx::RVec r_ij, const gmx::RVec r_kj, const gmx::RVec r_kl, const gmx::RVec a, const gmx::RVec b, gmx::RVec h, const real ra2r, const real rb2r, const real rgr, const real rg, const int ai, const int aj, const int ak, const int al, const real df, const int t1, const int t2) (function) of namespace anonymous_namespace{bonded.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/pairs.cpp:173: warning: Member sixthRoot(const real r) (function) of file pairs.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/tests/pairs.cpp:209: warning: Member frHelper (variable) of namespace gmx::test::anonymous_namespace{pairs.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/tests/position_restraints.cpp:159: warning: Member c_emptyLambdas (variable) of namespace gmx::test::anonymous_namespace{position_restraints.cpp} is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/functions.cpp:399: warning: Member IntegerTypes (typedef) of namespace gmx::test::anonymous_namespace{functions.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/math/include/gromacs/math/nrjac.h:55: warning: Member jacobi(double **a, int numDimensions, double *eigenvalues, double **eigenvectors, int *numRotations) (function) of file nrjac.h is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/math/include/gromacs/math/nrjac.h:65: warning: Member jacobi(gmx::ArrayRef< gmx::DVec > a, gmx::ArrayRef< double > eigenvalues, gmx::ArrayRef< gmx::DVec > eigenvectors) (function) of file nrjac.h is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/math/include/gromacs/math/nrjac.h:67: warning: Member m_inv_gen(const real *m, int n, real *minv) (function) of file nrjac.h is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/math/neldermead.cpp:102: warning: Member defaultNelderMeadParameters (variable) of namespace gmx::anonymous_namespace{neldermead.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/math/nrjac.cpp:59: warning: Member do_rotate(MatrixType a, int i, int j, int k, int l, double tau, double s) (function) of file nrjac.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/math/nrjac.cpp:69: warning: Member jacobi(MatrixType a, const int n, double d[], MatrixType v) (function) of file nrjac.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/math/nrjac.cpp:182: warning: Member jacobi(double **a, const int numDimensions, double *eigenvalues, double **eigenvectors, int *numRotations) (function) of file nrjac.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/math/nrjac.cpp:192: warning: Member jacobi(gmx::ArrayRef< gmx::DVec > a, gmx::ArrayRef< double > eigenvalues, gmx::ArrayRef< gmx::DVec > eigenvectors) (function) of file nrjac.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/math/nrjac.cpp:201: warning: Member m_inv_gen(const real *m, int n, real *minv) (function) of file nrjac.cpp is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/functions.cpp:399: warning: Member IntegerTypes (typedef) of namespace gmx::test::anonymous_namespace{functions.cpp} is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/math/neldermead.cpp:102: warning: Member defaultNelderMeadParameters (variable) of namespace gmx::anonymous_namespace{neldermead.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/optimization.cpp:66: warning: Member mcCormick(ArrayRef< const real > x) (function) of namespace gmx::test::anonymous_namespace{optimization.cpp} is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/constr.cpp:98: warning: Member c_pbcs (variable) of namespace gmx::test::anonymous_namespace{constr.cpp} is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/constr.cpp:172: warning: Member c_constraintsTestSystemList (variable) of namespace gmx::test::anonymous_namespace{constr.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/energyoutput.h:87: warning: Member pvEnergyFieldName (variable) of file energyoutput.h is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/energyoutput.h:89: warning: Member enthalpyEnergyFieldName (variable) of file energyoutput.h is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/energyoutput.h:91: warning: Member virialEnergyFieldNames (variable) of file energyoutput.h is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/gpuforcereduction.h:62: warning: Member HAVE_GPU_FORCE_REDUCTION (macro definition) of file gpuforcereduction.h is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:170: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/lincs_gpu_internal_sycl.cpp:452: warning: Member launchLincsKernel(const DeviceStream &deviceStream, const int numConstraintsThreads, Args &&... args) (function) of namespace gmx is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/constr.cpp:98: warning: Member c_pbcs (variable) of namespace gmx::test::anonymous_namespace{constr.cpp} is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/constr.cpp:172: warning: Member c_constraintsTestSystemList (variable) of namespace gmx::test::anonymous_namespace{constr.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/constrtestrunners.h:63: warning: Member GPU_CONSTRAINTS_SUPPORTED (macro definition) of file constrtestrunners.h is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/energyoutput.cpp:102: warning: Member boxs_nm (variable) of file energyoutput.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/energyoutput.cpp:104: warning: Member tricl_boxs_nm (variable) of file energyoutput.cpp is not documented. @@ -381304,9 +381344,9 @@ /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/tests/kernel_test.cpp:357: warning: Member coulombKernelTypeName (variable) of namespace gmx::test::anonymous_namespace{kernel_test.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/tests/kernel_test.cpp:363: warning: Member vdwKernelTypeName (variable) of namespace gmx::test::anonymous_namespace{kernel_test.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include/gromacs/pbcutil/pbc_aiuc_sycl.h:50: warning: Member xyzToShiftIndex(int x, int y, int z) (function) of file pbc_aiuc_sycl.h is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/pbc.cpp:1433: warning: Member putAtomsInBoxTemplated(PbcType pbcType, const matrix box, const matrix boxDeformation, gmx::ArrayRef< gmx::RVec > x, gmx::ArrayRef< gmx::RVec > v) (function) of file pbc.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/pbc_simd.cpp:56: warning: Member set_pbc_simd(const t_pbc gmx_unused *pbc, real gmx_unused *pbc_simd) (function) of file pbc_simd.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/tests/com.cpp:128: warning: Member COMInPlaceTestParams (typedef) of namespace gmx::test::anonymous_namespace{com.cpp} is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/pbc.cpp:1433: warning: Member putAtomsInBoxTemplated(PbcType pbcType, const matrix box, const matrix boxDeformation, gmx::ArrayRef< gmx::RVec > x, gmx::ArrayRef< gmx::RVec > v) (function) of file pbc.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/compiler.cpp:2029: warning: found documented return type for analyze_static that does not return anything /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/compiler.cpp:1844: warning: found documented return type for evaluate_boolean_static_part that does not return anything /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/compiler.cpp:1766: warning: found documented return type for init_method that does not return anything @@ -381432,11 +381472,11 @@ /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include/gromacs/topology/mtop_atomloops.h:212: warning: Member gmx_mtop_atomloop_block_t (typedef) of file mtop_atomloops.h is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include/gromacs/topology/mtop_atomloops.h:216: warning: Member gmx_mtop_atomloop_block_init(const gmx_mtop_t &mtop) (function) of file mtop_atomloops.h is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include/gromacs/topology/mtop_atomloops.h:231: warning: Member gmx_mtop_atomloop_block_next(gmx_mtop_atomloop_block_t aloop, const t_atom **atom, int *nmol) (function) of file mtop_atomloops.h is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/symtab.cpp:332: warning: Member close_symtab(t_symtab gmx_unused *symtab) (function) of file symtab.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/index.cpp:72: warning: Member checkIndexGroup(TestReferenceChecker *checker, const IndexGroup &group) (function) of namespace gmx::test::anonymous_namespace{index.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/index.cpp:79: warning: Member checkBlocks(TestReferenceChecker *checker, ArrayRef< const IndexGroup > blocks) (function) of namespace gmx::test::anonymous_namespace{index.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/index.cpp:86: warning: Member compareBlocks(ArrayRef< const IndexGroup > one, ArrayRef< const IndexGroup > two) (function) of namespace gmx::test::anonymous_namespace{index.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/index.cpp:100: warning: Member checkFileMatch(TestReferenceChecker *checker, const std::string &fileName, const std::string &fullPath) (function) of namespace gmx::test::anonymous_namespace{index.cpp} is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/symtab.cpp:332: warning: Member close_symtab(t_symtab gmx_unused *symtab) (function) of file symtab.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/dssp.cpp:76: warning: Member DsspTestParams (typedef) of namespace gmx::test::anonymous_namespace{dssp.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/gyrate.cpp:71: warning: Member GyrateTestParamsMerge (typedef) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/modules/hbond.cpp:185: warning: Member c_maxHydrogensWithOxygen (variable) of namespace gmx::analysismodules::anonymous_namespace{hbond.cpp} is not documented. @@ -381445,6 +381485,7 @@ /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/hbond.cpp:71: warning: Member HbondTestParamsMerge (typedef) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/msd.cpp:99: warning: Member checkDiffusionCoefficientDataPoint(TestReferenceChecker *checker, const std::string &value) (function) of namespace gmx::test::anonymous_namespace{msd.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/scattering.cpp:71: warning: Member ScatteringTestDirectModeParams (typedef) of namespace gmx::test::anonymous_namespace{scattering.cpp} is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/cstringutil.cpp:103: warning: Member testInplace(F f, const char *input, const char *expectedOutput) (function) of namespace gmx::test::anonymous_namespace{cstringutil.cpp} is not documented. warning: Included by graph for 'fatalerror.h' not generated, too many nodes (110), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include/gromacs/utility/fatalerror.h:217: warning: Member gmx_call(msg) (macro definition) of file fatalerror.h is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include/gromacs/utility/fatalerror.h:218: warning: Member gmx_comm(msg) (macro definition) of file fatalerror.h is not documented. @@ -381470,15 +381511,6 @@ /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include/gromacs/utility/strconvert.h:220: warning: Member toString(unsigned char t) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include/gromacs/utility/strconvert.h:224: warning: Member toString(std::string t) (function) of namespace gmx is not documented. warning: Included by graph for 'textwriter.h' not generated, too many nodes (59), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. -/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/inmemoryserializer.cpp:80: warning: Member c_int16ValueSwapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/inmemoryserializer.cpp:81: warning: Member c_int32Value (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/inmemoryserializer.cpp:82: warning: Member c_int32ValueSwapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/inmemoryserializer.cpp:83: warning: Member c_int64Value (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/inmemoryserializer.cpp:84: warning: Member c_int64ValueSwapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/inmemoryserializer.cpp:86: warning: Member c_intAndFloat32 (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/inmemoryserializer.cpp:87: warning: Member c_intAndFloat64 (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/inmemoryserializer.cpp:89: warning: Member c_intAndFloat32Swapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/inmemoryserializer.cpp:90: warning: Member c_intAndFloat64Swapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/alignedallocator_impl.h:85: warning: Member EXPECT_EQ(0, reinterpret_cast< std::size_t >(p) &this->mask(a)) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/alignedallocator_impl.h:86: warning: Member deallocate(p, 1000) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/alignedallocator_impl.h:93: warning: Member v(10) (function) of namespace gmx::test is not documented. @@ -381491,8 +381523,16 @@ /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/alignedallocator_impl.h:82: warning: Member a (variable) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/alignedallocator_impl.h:83: warning: Member p (variable) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/alignedallocator_impl.h:126: warning: Member data (variable) of namespace gmx::test is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/cstringutil.cpp:103: warning: Member testInplace(F f, const char *input, const char *expectedOutput) (function) of namespace gmx::test::anonymous_namespace{cstringutil.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/enumerationhelpers.cpp:183: warning: Member Unsuitable (enumeration) of namespace gmx::test::anonymous_namespace{enumerationhelpers.cpp} is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/inmemoryserializer.cpp:80: warning: Member c_int16ValueSwapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/inmemoryserializer.cpp:81: warning: Member c_int32Value (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/inmemoryserializer.cpp:82: warning: Member c_int32ValueSwapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/inmemoryserializer.cpp:83: warning: Member c_int64Value (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/inmemoryserializer.cpp:84: warning: Member c_int64ValueSwapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/inmemoryserializer.cpp:86: warning: Member c_intAndFloat32 (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/inmemoryserializer.cpp:87: warning: Member c_intAndFloat64 (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/inmemoryserializer.cpp:89: warning: Member c_intAndFloat32Swapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/inmemoryserializer.cpp:90: warning: Member c_intAndFloat64Swapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/scope_guard.cpp:61: warning: Member DeleterType (typedef) of namespace gmx::test::anonymous_namespace{scope_guard.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/scope_guard.cpp:79: warning: Member deleterSetter(int object) (function) of namespace gmx::test::anonymous_namespace{scope_guard.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/scope_guard.cpp:105: warning: Member makeGuard(int object, DeleterType deleter) (function) of namespace gmx::test::anonymous_namespace{scope_guard.cpp} is not documented. @@ -383167,6 +383207,8 @@ make[4]: Nothing to be done for 'docs/doxygen/CMakeFiles/doxygen-all.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' [100%] Built target doxygen-all +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +[100%] Built target webpage-sphinx /usr/bin/make -f docs/CMakeFiles/webpage.dir/build.make docs/CMakeFiles/webpage.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/docs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/docs /build/reproducible-path/gromacs-2025.2/build/documentation/docs/CMakeFiles/webpage.dir/DependInfo.cmake "--color=" @@ -383188,7 +383230,7 @@ dh_testroot dh_prep dh_installdirs -/usr/bin/make -j40 -C build/mpi install DESTDIR=/build/reproducible-path/gromacs-2025.2/debian/tmp +/usr/bin/make -j42 -C build/mpi install DESTDIR=/build/reproducible-path/gromacs-2025.2/debian/tmp make[1]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/cmake -P /build/reproducible-path/gromacs-2025.2/build/mpi/CMakeFiles/VerifyGlobs.cmake /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.2 -B/build/reproducible-path/gromacs-2025.2/build/mpi --check-build-system CMakeFiles/Makefile.cmake 0 @@ -383206,16 +383248,16 @@ /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" @@ -383232,82 +383274,82 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/mpi/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/mpi/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[3]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. +make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -[ 0%] Built target lmfit_objlib -[ 0%] Built target scanner +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 2%] Built target thread_mpi -[ 2%] Built target internal_rpc_xdr +[ 2%] Built target energyanalysis [ 4%] Built target tng_io_obj -[ 4%] Built target linearalgebra -[ 4%] Built target energyanalysis +[ 2%] Built target scanner +[ 2%] Built target lmfit_objlib +[ 10%] Built target options +[ 10%] Built target thread_mpi +[ 2%] Built target mdrun_objlib +[ 2%] Built target linearalgebra +[ 8%] Built target gmx_objlib +[ 13%] Built target colvars_objlib +[ 10%] Built target internal_rpc_xdr +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -[ 4%] Built target mdrun_objlib -[ 6%] Built target gmx_objlib -[ 8%] Built target options make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 8%] Built target release-version-info +[ 13%] Built target release-version-info make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build -[ 13%] Built target colvars_objlib make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' @@ -383360,69 +383402,69 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 97%] Built target gmx make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 97%] Built target gmx [ 97%] Built target gmxapi /usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/depend /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/depend +[100%] Built target nblib make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/DependInfo.cmake "--color=" -[100%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. +make[3]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [100%] Built target gmxapi_extension_resources /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/depend /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/depend +[100%] Built target argon-forces-integration +[100%] Built target methane-water-integration make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/DependInfo.cmake "--color=" -[100%] Built target methane-water-integration -[100%] Built target argon-forces-integration -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Nothing to be done for 'python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [100%] Built target gmxapi_extension_ensemblepotential -[100%] Built target _gmxapi make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[3]: Nothing to be done for 'python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [100%] Built target gmxapi_extension_test /usr/bin/make -f python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/build.make python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/pythonmodule /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/pythonmodule /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/DependInfo.cmake "--color=" +[100%] Built target _gmxapi make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/build.make python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' @@ -383441,452 +383483,452 @@ -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/README.tutor -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/README_FreeEnergyModifications.txt -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residues.dtd --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/specbond.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/atommass.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG53a6.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/surface.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/elements.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ss.map --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/bonds.dlg --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/cb-shift.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG45a3.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/vdw-msms.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ff_dum.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tmcl.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip4p.gro --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/dgsolv.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/flexspce.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/phbres.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/flexspc.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ethanol.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/1propanol.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/methanol.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5p.itp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-11.xvg --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ha-shift.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residuetypes.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ca-shift.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-10.xvg --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/nsfactor.dat -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip5p.gro +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/bonds.dlg -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ps.m2p --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/urea.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip5p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG43a1.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4pew.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/urea.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip5p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG43a2.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/edissoc.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/xlateat.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/1propanol.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ethanol.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/methanol.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/electroneg.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/nsfactor.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-10.xvg -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residues.xml -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.arn -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.arn -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/urea.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip5p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/urea.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip5p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tips3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnanonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip5p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip5p.gro +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/phbres.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/surface.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ha-shift.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-12.xvg +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residues.dtd +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG43a2.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ff_dum.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tmcl.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/urea.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip5p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/cb-shift.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/export.dlg -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/spc216.gro -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/urea.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip5p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/urea.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip5p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/random.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/electroneg.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ions.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ca-shift.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/refi_aa.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ss.map +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip3p.itp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-8.xvg +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/edissoc.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG45a3.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffoplsaa.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/vdw-msms.dat -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnanonbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tips3p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip5p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffoplsaa.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip4p.gro +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/co-shift.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/spc216.gro +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/flexspce.itp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.itp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/random.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-9.xvg --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/refi_aa.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/export.dlg --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/atom_nom.tbl --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-12.xvg --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/README --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/flexspc.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG53a5.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/sfactor.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/defselection.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/co-shift.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG43a1.itp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/vdwradii.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/sfactor.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/urea.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip5p.itp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/sw.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG53a5.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/specbond.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/atom_nom.tbl +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG53a6.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/dgsolv.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/atommass.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residuetypes.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/README +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/xlateat.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/elements.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-9.xvg -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/GMXRC -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/GMXRC.bash -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/GMXRC.zsh @@ -383901,55 +383943,55 @@ -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config-version.cmake -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config.cmake -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/session.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/mpi --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/exceptions.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/context.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gmxapicompat.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gmxapi.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/system.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat/tpr.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat/mdparams.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gmxapicompat.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/context.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/exceptions.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/session -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/session/resources.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gromacsfwd.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/status.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md/mdsignals.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md/mdmodule.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/status.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gromacsfwd.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat/mdparams.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat/tpr.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/session.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/mpi +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gmxapi.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/version.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/mpi/resourceassignment.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0.1.0 -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0 -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/particlesequencer.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/vector.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/box.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/tpr.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/exception.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/topology.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/kerneloptions.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/util +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/util/setup.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/util/util.hpp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/util/traits.hpp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/util/setup.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/bondtypes.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/definitions.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/calculator.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/basicdefinitions.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/integrator.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/kerneloptions.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/particletype.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/nblib.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/basicdefinitions.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/simulationstate.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/molecules.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/interactions.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/particlesequencer.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/exception.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/particletype.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/tpr.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/box.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/topology.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/molecules.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/vector.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/calculator.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/definitions.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/bondtypes.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/nblib.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/mdrun/simulationinputhandle.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_mpi.so.10.0.0 -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_mpi.so.10 @@ -383965,142 +384007,142 @@ -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/gmx-completion.bash -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/gmx-completion-gmx_mpi.bash -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dump.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-bundle.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-gangle.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-distance.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dielectric.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-pme_error.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-scattering.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-spatial.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-densmap.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-report-methods.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sans-legacy.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-velacc.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-freevolume.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-enemat.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-hbond.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-make_edi.1 -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-make_ndx.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-tcaf.1 -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-help.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-grompp.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-h2order.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-traj.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-x2top.1 -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mdmat.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-energy.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-gyrate-legacy.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sigeps.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-vanhove.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-disre.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trajectory.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-hbond-legacy.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-solvate.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-chi.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rama.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-current.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rdf.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmtraj.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-helix.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-potential.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trjorder.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-covar.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-tcaf.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-x2top.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-confrms.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-awh.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-densorder.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-lie.1 -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mk_angndx.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-editconf.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-angle.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sasa.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-pairdist.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-clustsize.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-genconf.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-filter.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rmsf.1 -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dipoles.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-check.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-wheel.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rms.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-distance.1 -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-bar.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-filter.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-genconf.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-cluster.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-traj.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sasa.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-gyrate.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmeig.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmens.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-gyrate-legacy.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-analyze.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-xpm2ps.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-wham.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-saltbr.1 -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-msd.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-helixorient.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rotacf.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dump.1 -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-polystat.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-bundle.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-h2order.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-energy.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dos.1 -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-solvate.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mdrun.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-spatial.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rdf.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-xpm2ps.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-confrms.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trjconv.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-pdb2gmx.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dielectric.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trajectory.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmr.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-velacc.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-current.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sigeps.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-gyrate.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-hydorder.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sans-legacy.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-make_edi.1 -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-order.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dyecoupl.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mindist.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-select.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-eneconv.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmens.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dssp.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-clustsize.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sham.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-potential.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-convert-tpr.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rotmat.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trjorder.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-lie.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-analyze.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-densorder.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-awh.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-freevolume.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-hbond-legacy.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-saltbr.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-chi.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-spol.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmeig.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-densmap.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rama.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-genrestr.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-pme_error.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmtraj.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-enemat.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-wham.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-hbond.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-pdb2gmx.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trjconv.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mdrun.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-editconf.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-helixorient.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-gangle.1 -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-genion.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-scattering.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-disre.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sorient.1 -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-saxs-legacy.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trjcat.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rms.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-spol.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rotacf.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-hydorder.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dssp.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rotmat.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-convert-tpr.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-check.1 -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-anaeig.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rmsf.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-report-methods.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dyecoupl.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-grompp.1 -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-density.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-principal.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sham.1 -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-tune_pme.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trjcat.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mindist.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-helix.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-select.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dos.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-covar.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-vanhove.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-cluster.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-principal.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-genrestr.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-pairdist.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-wheel.1 -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-insert-molecules.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-angle.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmr.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sorient.1 make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -j40 -C build/mpi-dp install DESTDIR=/build/reproducible-path/gromacs-2025.2/debian/tmp +/usr/bin/make -j42 -C build/mpi-dp install DESTDIR=/build/reproducible-path/gromacs-2025.2/debian/tmp make[1]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.2 -B/build/reproducible-path/gromacs-2025.2/build/mpi-dp --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.2/build/mpi-dp/CMakeFiles /build/reproducible-path/gromacs-2025.2/build/mpi-dp//CMakeFiles/progress.marks /usr/bin/make -f CMakeFiles/Makefile2 all make[2]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" @@ -384115,88 +384157,88 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/mpi-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/mpi-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +[ 0%] Built target release-version-info +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -make[3]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. +make[3]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +[ 0%] Built target scanner +[ 0%] Built target gmx_objlib +[ 0%] Built target internal_rpc_xdr +[ 0%] Built target thread_mpi +[ 0%] Built target tng_io_obj +[ 4%] Built target colvars_objlib make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build -[ 0%] Built target internal_rpc_xdr -[ 0%] Built target lmfit_objlib -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -[ 0%] Built target thread_mpi -[ 0%] Built target scanner -[ 0%] Built target energyanalysis -[ 0%] Built target gmx_objlib -[ 0%] Built target linearalgebra +[ 4%] Built target lmfit_objlib +[ 4%] Built target linearalgebra +[ 4%] Built target mdrun_objlib /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -[ 0%] Built target mdrun_objlib -[ 0%] Built target tng_io_obj make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -[ 0%] Built target release-version-info -[ 0%] Built target options -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +[ 4%] Built target options +[ 4%] Built target energyanalysis make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -[ 0%] Built target pulling +[ 4%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" -[ 4%] Built target colvars_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' @@ -384228,41 +384270,41 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi-dp 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api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. +make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -[100%] Built target argon-forces-integration [100%] Built target methane-water-integration +[100%] Built target argon-forces-integration make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.2/build/mpi-dp/CMakeFiles 0 /usr/bin/make -f CMakeFiles/Makefile2 preinstall @@ -384275,452 +384317,452 @@ -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/README.tutor -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/README_FreeEnergyModifications.txt -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residues.dtd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/specbond.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/flexspc.itp +-- Up-to-date: 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Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/atommass.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG53a6.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/nsfactor.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-10.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residues.xml +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tips3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnanonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip5p.gro +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/phbres.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/surface.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/elements.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ss.map --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/bonds.dlg --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/cb-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG45a3.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/vdw-msms.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ha-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-12.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residues.dtd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG43a2.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tmcl.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip4p.gro --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/dgsolv.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/flexspce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/phbres.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-11.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ha-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residuetypes.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ca-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-10.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/nsfactor.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip5p.gro --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ps.m2p +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG43a1.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/cb-shift.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd +-- Up-to-date: 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/build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG43a2.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/edissoc.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/xlateat.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/1propanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ethanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/methanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/electroneg.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residues.xml --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/export.dlg -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/spc216.gro -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/random.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/electroneg.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ca-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/refi_aa.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ss.map +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-8.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/edissoc.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG45a3.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffoplsaa.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/vdw-msms.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnanonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tips3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffoplsaa.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip4p.gro +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/co-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/spc216.gro +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/flexspce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/random.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-9.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/refi_aa.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/export.dlg --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/atom_nom.tbl --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-12.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/README --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/flexspc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG53a5.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/sfactor.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/defselection.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/co-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG43a1.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/vdwradii.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/sfactor.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/sw.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG53a5.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/specbond.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/atom_nom.tbl +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG53a6.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/dgsolv.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/atommass.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residuetypes.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/README +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/xlateat.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/elements.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-9.xvg -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/GMXRC -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/GMXRC.bash -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/GMXRC.zsh @@ -384735,55 +384777,55 @@ -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config-version.cmake -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config.cmake -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/session.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/mpi --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/exceptions.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/context.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gmxapicompat.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gmxapi.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/system.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat/tpr.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat/mdparams.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gmxapicompat.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/context.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/exceptions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/session -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/session/resources.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gromacsfwd.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/status.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md/mdsignals.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md/mdmodule.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/status.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gromacsfwd.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat/mdparams.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat/tpr.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/session.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/mpi +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gmxapi.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/version.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/mpi/resourceassignment.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0.1.0 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/particlesequencer.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/vector.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/box.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/tpr.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/exception.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/topology.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/kerneloptions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/util +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/util/setup.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/util/util.hpp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/util/traits.hpp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/util/setup.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/bondtypes.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/definitions.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/calculator.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/basicdefinitions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/integrator.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/kerneloptions.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/particletype.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/nblib.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/basicdefinitions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/simulationstate.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/molecules.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/interactions.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/particlesequencer.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/exception.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/particletype.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/tpr.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/box.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/topology.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/molecules.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/vector.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/calculator.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/definitions.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/bondtypes.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/nblib.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/mdrun/simulationinputhandle.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_mpi_d.so.10.0.0 -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_mpi_d.so.10 @@ -384799,148 +384841,153 @@ -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/gmx-completion.bash -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/gmx-completion-gmx_mpi_d.bash -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dump.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-bundle.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-gangle.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-distance.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dielectric.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-pme_error.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-scattering.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-spatial.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-densmap.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-report-methods.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sans-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-velacc.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-freevolume.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-enemat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-hbond.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-make_edi.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-make_ndx.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-tcaf.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-help.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-grompp.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-h2order.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-traj.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-x2top.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mdmat.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-energy.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-gyrate-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sigeps.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-vanhove.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-disre.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trajectory.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-hbond-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-solvate.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-chi.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rama.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-current.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rdf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmtraj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-helix.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-potential.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trjorder.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-covar.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-tcaf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-x2top.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-confrms.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-awh.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-densorder.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-lie.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mk_angndx.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-editconf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-angle.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sasa.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-pairdist.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-clustsize.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-genconf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-filter.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rmsf.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dipoles.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-check.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-wheel.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rms.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-distance.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-bar.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-filter.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-genconf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-cluster.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-traj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sasa.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-gyrate.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmeig.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmens.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-gyrate-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-analyze.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-xpm2ps.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-wham.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-saltbr.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-msd.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-helixorient.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rotacf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dump.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-polystat.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-bundle.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-h2order.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-energy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dos.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-solvate.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mdrun.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-spatial.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rdf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-xpm2ps.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-confrms.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trjconv.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-pdb2gmx.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dielectric.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trajectory.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmr.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-velacc.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-current.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sigeps.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-gyrate.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-hydorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sans-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-make_edi.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-order.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dyecoupl.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mindist.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-select.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-eneconv.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmens.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dssp.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-clustsize.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sham.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-potential.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-convert-tpr.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rotmat.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trjorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-lie.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-analyze.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-densorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-awh.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-freevolume.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-hbond-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-saltbr.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-chi.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-spol.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmeig.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-densmap.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rama.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-genrestr.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-pme_error.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmtraj.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-enemat.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-wham.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-hbond.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-pdb2gmx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trjconv.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mdrun.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-editconf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-helixorient.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-gangle.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-genion.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-scattering.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-disre.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sorient.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-saxs-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trjcat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rms.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-spol.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rotacf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-hydorder.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dssp.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rotmat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-convert-tpr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-check.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-anaeig.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rmsf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-report-methods.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 --- Up-to-date: 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src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/basic/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make 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src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/basic/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/basic/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P 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src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 0%] Built target scanner /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build [ 0%] Built target internal_rpc_xdr -[ 0%] Built target lmfit_objlib -[ 0%] Built target scanner +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' [ 2%] Built target tng_io_obj -[ 2%] Built target linearalgebra +[ 2%] Built target lmfit_objlib [ 2%] Built target mdrun_objlib -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend [ 2%] Built target energyanalysis +[ 2%] Built target linearalgebra +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend [ 6%] Built target thread_mpi -[ 6%] Built target gmx_objlib -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" [ 6%] Built target options make[3]: Entering directory 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src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build -[ 10%] Built target colvars_objlib make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[3]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' @@ -385038,10 +385080,10 @@ make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build +[ 12%] Built target taskassignment make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[3]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 12%] Built target taskassignment [ 14%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' @@ -385065,16 +385107,6 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f share/template/CMakeFiles/template.dir/build.make share/template/CMakeFiles/template.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[3]: Nothing to be done for 'share/template/CMakeFiles/template.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build @@ -385084,8 +385116,6 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[3]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 95%] Built target gmx -[ 95%] Built target template [ 97%] Built target gmxapi [100%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend @@ -385098,14 +385128,26 @@ /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build +/usr/bin/make -f share/template/CMakeFiles/template.dir/build.make share/template/CMakeFiles/template.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[3]: Entering directory 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/build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tips3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnanonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip5p.gro +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/phbres.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/surface.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/elements.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ss.map --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/bonds.dlg --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/cb-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG45a3.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/vdw-msms.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ha-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-12.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residues.dtd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG43a2.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tmcl.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip4p.gro --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/dgsolv.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/flexspce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/phbres.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-11.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ha-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residuetypes.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ca-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-10.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/nsfactor.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip5p.gro --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ps.m2p +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG43a1.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/cb-shift.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp -- Up-to-date: 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/build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG43a2.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/edissoc.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/xlateat.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/1propanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ethanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/methanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/electroneg.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residues.xml --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/export.dlg -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/spc216.gro -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/random.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/electroneg.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ca-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/refi_aa.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ss.map +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-8.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/edissoc.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG45a3.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffoplsaa.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/vdw-msms.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnanonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tips3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffoplsaa.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip4p.gro +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/co-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/spc216.gro +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/flexspce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/random.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-9.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/refi_aa.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/export.dlg --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/atom_nom.tbl --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-12.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/README --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.r2b --- 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/build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG43a1.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/vdwradii.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/sfactor.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp +-- Up-to-date: 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/build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/atom_nom.tbl +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG53a6.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/dgsolv.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/atommass.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residuetypes.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/README +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/xlateat.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/elements.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-9.xvg -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/GMXRC -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/GMXRC.bash -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/GMXRC.zsh @@ -385576,100 +385618,100 @@ -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/demux.pl -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/xplor2gmx.pl -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/mdtypes +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/mdtypes/inputrec.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/mdtypes/md_enums.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/topology +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/topology/atoms.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/topology/atomprop.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/topology/symtab.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/topology/forcefieldparameters.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/topology/ifunc.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/topology/block.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/topology/index.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/topology/idef.h +-- Installing: 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/build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/fileio/trxio.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/fileio/filetypes.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/flags.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/real.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/pleasecite.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/programcontext.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/basedefinitions.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/gmxassert.h -- Installing: 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/build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/unique_cptr.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/programcontext.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/exceptions.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/smalloc.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/futil.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/range.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/stringutil.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/arrayref.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/listoflists.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/unique_cptr.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/topology --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/topology/ifunc.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/topology/idef.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/topology/atoms.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/topology/index.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/topology/topology.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/topology/forcefieldparameters.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/topology/topology_enums.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/topology/atomprop.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/topology/block.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/topology/symtab.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/enumerationhelpers.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/gmxassert.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/pleasecite.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/arrayref.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/baseversion.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/classhelpers.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/real.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/futil.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/math +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/math/vec.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/math/vectypes.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/math/utilities.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/math/do_fit.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/math/units.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/math/functions.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/selection --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/selection/selectionoptionbehavior.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/selection/selectionoptionmanager.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/selection/selection.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/selection/indexutil.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/selection/selectioncollection.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/selection/selectionoption.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/selection/selectionoptionbehavior.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/selection/nbsearch.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/selection/selectionoptionmanager.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/selection/selectionenums.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/selection/selection.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/selection/position.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/selection/nbsearch.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/selection/selectioncollection.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/math --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/math/units.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/math/functions.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/math/do_fit.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/math/vectypes.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/math/utilities.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/math/vec.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/restraint --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/restraint/restraintpotential.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/mdtypes --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/mdtypes/md_enums.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/mdtypes/inputrec.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/fileio --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/fileio/filetypes.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/fileio/oenv.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/fileio/tpxio.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/fileio/pdbio.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/fileio/confio.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/fileio/trxio.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/pbcutil --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/pbcutil/pbc.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/trajectoryanalysis --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/trajectoryanalysis/analysissettings.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/trajectoryanalysis/analysismodule.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/trajectoryanalysis/topologyinformation.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/trajectoryanalysis/cmdlinerunner.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/datamodule.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/arraydata.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/modules --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/modules/lifetime.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/modules/average.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/modules/displacement.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/modules/plot.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/modules/histogram.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/analysisdata.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/abstractdata.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/dataframe.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/options.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/optionflags.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/ioptionsbehavior.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/timeunitmanager.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/basicoptions.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/options.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/filenameoptionmanager.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/ioptionscontainer.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/filenameoption.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/basicoptions.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/optionflags.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/ivaluestore.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/abstractoption.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/optionfiletype.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/timeunitmanager.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/ioptionscontainerwithsections.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/abstractoption.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/filenameoptionmanager.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/arraydata.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/abstractdata.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/analysisdata.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/dataframe.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/datamodule.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/modules +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/modules/average.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/modules/histogram.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/modules/displacement.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/modules/lifetime.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/modules/plot.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/trajectory -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/trajectory/trajectoryframe.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/trajectoryanalysis +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/trajectoryanalysis/cmdlinerunner.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/trajectoryanalysis/analysismodule.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/trajectoryanalysis/topologyinformation.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/trajectoryanalysis/analysissettings.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/restraint +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/restraint/restraintpotential.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/version.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/libgromacs_export.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/x86_64-linux-gnu/libgmxapi.so.0.4.0 @@ -385680,55 +385722,55 @@ -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config-version.cmake -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config.cmake -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/session.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/mpi --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/exceptions.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/context.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gmxapicompat.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gmxapi.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/system.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat/tpr.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat/mdparams.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gmxapicompat.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/context.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/exceptions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/session -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/session/resources.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gromacsfwd.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/status.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md/mdsignals.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md/mdmodule.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/status.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gromacsfwd.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat/mdparams.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat/tpr.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/session.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/mpi +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gmxapi.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/version.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/mpi/resourceassignment.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0.1.0 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/particlesequencer.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/vector.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/box.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/tpr.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/exception.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/topology.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/kerneloptions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/util +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/util/setup.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/util/util.hpp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/util/traits.hpp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/util/setup.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/bondtypes.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/definitions.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/calculator.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/basicdefinitions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/integrator.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/kerneloptions.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/particletype.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/nblib.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/basicdefinitions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/simulationstate.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/molecules.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/interactions.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/particlesequencer.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/exception.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/particletype.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/tpr.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/box.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/topology.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/molecules.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/vector.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/calculator.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/definitions.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/bondtypes.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/nblib.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/external/boost/stl_interfaces/fwd.hpp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/external/boost/stl_interfaces/iterator_interface.hpp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/mdrun/simulationinputhandle.h @@ -385746,110 +385788,110 @@ -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/gmx-completion.bash -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/gmx-completion-gmx.bash -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dump.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-bundle.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-gangle.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-distance.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dielectric.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-pme_error.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-scattering.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-spatial.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-densmap.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-report-methods.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sans-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-velacc.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-freevolume.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-enemat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-hbond.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-make_edi.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-make_ndx.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-tcaf.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-help.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-grompp.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-h2order.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-traj.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-x2top.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mdmat.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-energy.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-gyrate-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sigeps.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-vanhove.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-disre.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trajectory.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-hbond-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-solvate.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-chi.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rama.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-current.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rdf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmtraj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-helix.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-potential.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trjorder.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-covar.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-tcaf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-x2top.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-confrms.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-awh.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-densorder.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-lie.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mk_angndx.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-editconf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-angle.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sasa.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-pairdist.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-clustsize.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-genconf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-filter.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rmsf.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dipoles.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-check.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-wheel.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rms.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-distance.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-bar.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-filter.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-genconf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-cluster.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-traj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sasa.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-gyrate.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmeig.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmens.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-gyrate-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-analyze.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-xpm2ps.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-wham.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-saltbr.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-msd.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-helixorient.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rotacf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dump.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-polystat.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-bundle.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-h2order.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-energy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dos.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-solvate.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mdrun.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-spatial.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rdf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-xpm2ps.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-confrms.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trjconv.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-pdb2gmx.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dielectric.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trajectory.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmr.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-velacc.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-current.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sigeps.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-gyrate.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-hydorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sans-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-make_edi.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-order.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dyecoupl.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mindist.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-select.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-eneconv.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmens.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dssp.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-clustsize.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sham.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-potential.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-convert-tpr.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rotmat.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trjorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-lie.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-analyze.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-densorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-awh.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-freevolume.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-hbond-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-saltbr.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-chi.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-spol.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmeig.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-densmap.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rama.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-genrestr.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-pme_error.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmtraj.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-enemat.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-wham.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-hbond.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-pdb2gmx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trjconv.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mdrun.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-editconf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-helixorient.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-gangle.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-genion.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-scattering.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-disre.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sorient.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-saxs-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trjcat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rms.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-spol.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rotacf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-hydorder.1 +-- 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/build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-covar.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-vanhove.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-cluster.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-principal.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-genrestr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-pairdist.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-wheel.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-insert-molecules.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-angle.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sorient.1 make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -j40 -C build/basic-dp install DESTDIR=/build/reproducible-path/gromacs-2025.2/debian/tmp +/usr/bin/make -j42 -C build/basic-dp install DESTDIR=/build/reproducible-path/gromacs-2025.2/debian/tmp make[1]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.2 -B/build/reproducible-path/gromacs-2025.2/build/basic-dp --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.2/build/basic-dp/CMakeFiles /build/reproducible-path/gromacs-2025.2/build/basic-dp//CMakeFiles/progress.marks @@ -385880,48 +385922,51 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build -make[3]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +make[3]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' @@ -385931,43 +385976,40 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -[ 0%] Built target internal_rpc_xdr -[ 0%] Built target scanner +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 0%] Built target lmfit_objlib -[ 2%] Built target tng_io_obj -[ 2%] Built target linearalgebra +[ 2%] Built target scanner +[ 2%] Built target mdrun_objlib +[ 2%] Built target options +[ 2%] Built target internal_rpc_xdr +[ 2%] Built target gmx_objlib +[ 6%] Built target tng_io_obj +[ 2%] Built target lmfit_objlib [ 2%] Built target energyanalysis +[ 8%] Built target release-version-info +[ 12%] Built target colvars_objlib +[ 12%] Built target thread_mpi +[ 2%] Built target linearalgebra /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -[ 2%] Built target mdrun_objlib -[ 6%] Built target thread_mpi -[ 6%] Built target gmx_objlib make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -[ 6%] Built target options -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 8%] Built target release-version-info make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build -[ 12%] Built target colvars_objlib make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' @@ -385985,10 +386027,10 @@ make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build -[ 14%] Built target taskassignment make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 14%] Built target taskassignment [ 16%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' @@ -386011,39 +386053,39 @@ make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[3]: 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api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix 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'/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[100%] Built target argon-forces-integration [100%] Built target methane-water-integration +[100%] Built target argon-forces-integration make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.2/build/basic-dp/CMakeFiles 0 /usr/bin/make -f CMakeFiles/Makefile2 preinstall @@ -386056,452 +386098,452 @@ -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/README.tutor -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/README_FreeEnergyModifications.txt -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residues.dtd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/specbond.dat +-- Up-to-date: 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Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tips3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnanonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip5p.gro +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/phbres.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/surface.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/elements.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ss.map --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/bonds.dlg --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/cb-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG45a3.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/vdw-msms.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ha-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-12.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residues.dtd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG43a2.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tmcl.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip4p.gro --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/dgsolv.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/flexspce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/phbres.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-11.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ha-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residuetypes.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ca-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-10.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/nsfactor.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip5p.gro --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ps.m2p +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG43a1.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/cb-shift.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp +-- Up-to-date: 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--- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp --- Up-to-date: 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/build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG43a2.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/edissoc.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/xlateat.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t --- Up-to-date: 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--- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ethanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/methanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/electroneg.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residues.xml --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.arn --- Up-to-date: 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/build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/export.dlg -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/spc216.gro -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/random.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/electroneg.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ca-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/refi_aa.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ss.map +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-8.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/edissoc.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG45a3.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffoplsaa.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/vdw-msms.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnanonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tips3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffoplsaa.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip4p.gro +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/co-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/spc216.gro +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/flexspce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/random.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-9.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/refi_aa.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/export.dlg --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/atom_nom.tbl --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-12.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/README --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/flexspc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG53a5.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/sfactor.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/defselection.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/co-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG43a1.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/vdwradii.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/sfactor.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/sw.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG53a5.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/specbond.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/atom_nom.tbl +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG53a6.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/dgsolv.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/atommass.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residuetypes.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/README +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/xlateat.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/elements.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-9.xvg -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/GMXRC -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/GMXRC.bash -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/GMXRC.zsh @@ -386516,55 +386558,55 @@ -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config-version.cmake -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config.cmake -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/session.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/mpi --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/exceptions.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/context.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gmxapicompat.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gmxapi.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/system.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat/tpr.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat/mdparams.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gmxapicompat.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/context.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/exceptions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/session -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/session/resources.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gromacsfwd.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/status.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md/mdsignals.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md/mdmodule.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/status.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gromacsfwd.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat/mdparams.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat/tpr.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/session.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/mpi +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gmxapi.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/version.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/mpi/resourceassignment.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0.1.0 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/particlesequencer.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/vector.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/box.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/tpr.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/exception.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/topology.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/kerneloptions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/util +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/util/setup.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/util/util.hpp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/util/traits.hpp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/util/setup.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/bondtypes.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/definitions.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/calculator.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/basicdefinitions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/integrator.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/kerneloptions.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/particletype.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/nblib.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/basicdefinitions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/simulationstate.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/molecules.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/interactions.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/particlesequencer.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/exception.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/particletype.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/tpr.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/box.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/topology.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/molecules.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/vector.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/calculator.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/definitions.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/bondtypes.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/nblib.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/mdrun/simulationinputhandle.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_d.so.10.0.0 -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_d.so.10 @@ -386580,108 +386622,108 @@ -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/gmx-completion.bash -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/gmx-completion-gmx_d.bash -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dump.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-bundle.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-gangle.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-make_ndx.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-tcaf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-help.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-grompp.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-h2order.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-traj.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-x2top.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mdmat.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-energy.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-gyrate-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mk_angndx.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-editconf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-angle.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sasa.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-pairdist.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dipoles.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-check.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-wheel.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rms.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-distance.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-bar.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-filter.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-genconf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-cluster.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-msd.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-helixorient.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rotacf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-polystat.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-solvate.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mdrun.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-spatial.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rdf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-xpm2ps.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-confrms.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trjconv.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-pdb2gmx.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dielectric.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trajectory.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmr.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-velacc.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-current.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sigeps.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-gyrate.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-hydorder.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-pme_error.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-scattering.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-spatial.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-densmap.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-report-methods.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sans-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-make_edi.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-order.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-eneconv.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmens.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dssp.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-clustsize.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sham.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-potential.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-convert-tpr.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rotmat.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trjorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-lie.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-analyze.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-densorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-awh.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-velacc.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-freevolume.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-enemat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-hbond.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-make_edi.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-make_ndx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-help.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mdmat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sigeps.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-vanhove.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-disre.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trajectory.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-hbond-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-saltbr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-solvate.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-chi.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-spol.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmeig.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-densmap.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rama.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-genrestr.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-pme_error.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-current.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rdf.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmtraj.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-enemat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-helix.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-potential.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trjorder.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-covar.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-tcaf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-x2top.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-confrms.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-awh.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-densorder.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-lie.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mk_angndx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-clustsize.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-genconf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-filter.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rmsf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dipoles.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-bar.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-traj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sasa.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-gyrate.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmeig.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmens.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-gyrate-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-analyze.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-xpm2ps.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-wham.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-hbond.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-saltbr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-msd.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dump.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-polystat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-bundle.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-h2order.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-energy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dos.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-order.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dyecoupl.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mindist.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-select.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-eneconv.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-pdb2gmx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trjconv.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mdrun.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-editconf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-helixorient.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-gangle.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-genion.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-scattering.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-disre.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sorient.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-saxs-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trjcat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rms.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-spol.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rotacf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-hydorder.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dssp.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rotmat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-convert-tpr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-check.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-anaeig.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rmsf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-report-methods.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dyecoupl.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-grompp.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-density.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-principal.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sham.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-tune_pme.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trjcat.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mindist.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-helix.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-select.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dos.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-covar.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-vanhove.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-cluster.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-principal.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-genrestr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-pairdist.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-wheel.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-insert-molecules.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-angle.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sorient.1 make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' chrpath -d /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/gmx_mpi /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/gmx_mpi_d chrpath -d /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/*/libgromacs_mpi*.so.* @@ -386709,9 +386751,9 @@ Now scanning "/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc", found 24751 files. Now have 24751 files in total. Removed 0 files due to nonunique device and inode. -Total size is 413901886 bytes or 395 MiB -Removed 8198 files due to unique sizes from list. 16553 files left. -Now eliminating candidates based on first bytes: removed 3531 files from list. 13022 files left. +Total size is 413902589 bytes or 395 MiB +Removed 8196 files due to unique sizes from list. 16555 files left. +Now eliminating candidates based on first bytes: removed 3533 files from list. 13022 files left. Now eliminating candidates based on last bytes: removed 1804 files from list. 11218 files left. Now eliminating candidates based on sha1 checksum: removed 3653 files from list. 7565 files left. It seems like you have 7565 files that are not unique @@ -386720,8812 +386762,8812 @@ Now making symbolic links. creating Making 4404 links. symlinks -r -s -c /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/ -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000017_000063.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000017_000063.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000017_000063.xhtml -> ../html-full/dir_000017_000063.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000097_000169.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000097_000169.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000097_000169.xhtml -> ../html-full/dir_000097_000169.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1RepeatingOptionSectionHandle__coll__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1RepeatingOptionSectionHandle__coll__graph.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1RepeatingOptionSectionHandle__coll__graph.svg -> ../html-full/classgmx_1_1RepeatingOptionSectionHandle__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/keyvaluetreetransform_8h__incl.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/keyvaluetreetransform_8h__incl.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/keyvaluetreetransform_8h__incl.svg -> ../html-full/keyvaluetreetransform_8h__incl.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionsTypeVisitor.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionsTypeVisitor.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionsTypeVisitor.xhtml -> ../html-full/classgmx_1_1OptionsTypeVisitor.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000087_000002.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000087_000002.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000087_000002.xhtml -> ../html-full/dir_000087_000002.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_1.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_20.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_1.svg -> ../html-full/inherit_graph_20.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structPreprocessResidue-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structPreprocessResidue-members.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structPreprocessResidue-members.xhtml -> ../html-full/structPreprocessResidue-members.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_302.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_527.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_302.svg -> ../html-full/inherit_graph_527.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1FlagTest__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1FlagTest__inherit__graph.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1FlagTest__inherit__graph.svg -> ../html-full/classgmx_1_1test_1_1FlagTest__inherit__graph.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_6.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_32.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_6.svg -> ../html-full/inherit_graph_32.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__module__correlationfunctions.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/group__module__correlationfunctions.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__module__correlationfunctions.svg -> ../html-full/group__module__correlationfunctions.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ExponentialDistribution-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ExponentialDistribution-members.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ExponentialDistribution-members.xhtml -> ../html-full/classgmx_1_1ExponentialDistribution-members.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/device__management__sycl__intel__device__ids_8h__incl.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/device__management__sycl__intel__device__ids_8h__incl.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/device__management__sycl__intel__device__ids_8h__incl.svg -> ../html-full/device__management__sycl__intel__device__ids_8h__incl.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1accessor__basic.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1accessor__basic.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1accessor__basic.xhtml -> ../html-full/classgmx_1_1accessor__basic.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gpuregiontimer__hip_8h.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/gpuregiontimer__hip_8h.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gpuregiontimer__hip_8h.xhtml -> ../html-full/gpuregiontimer__hip_8h.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StringOutputStream__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StringOutputStream__coll__graph.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StringOutputStream__inherit__graph.svg -> ../html-full/classgmx_1_1StringOutputStream__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_54.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_141.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_54.svg -> ../html-full/inherit_graph_141.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_29f1a674ba1859f41704372482980b85_dep.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_29f1a674ba1859f41704372482980b85_dep.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_29f1a674ba1859f41704372482980b85_dep.svg -> ../html-full/dir_29f1a674ba1859f41704372482980b85_dep.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structSettleWaterTopology.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structSettleWaterTopology.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structSettleWaterTopology.xhtml -> ../html-full/structSettleWaterTopology.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_7.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_33.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_7.svg -> ../html-full/inherit_graph_33.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/polynomials_8h__incl.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/polynomials_8h__incl.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/polynomials_8h__incl.svg -> ../html-full/polynomials_8h__incl.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataFrameRef-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataFrameRef-members.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataFrameRef-members.xhtml -> ../html-full/classgmx_1_1AnalysisDataFrameRef-members.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_401.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_675.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_401.svg -> ../html-full/inherit_graph_675.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimulationAlgorithmSetupError-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimulationAlgorithmSetupError-members.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimulationAlgorithmSetupError-members.xhtml -> ../html-full/classgmx_1_1SimulationAlgorithmSetupError-members.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000082_000169.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000082_000169.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000082_000169.xhtml -> ../html-full/dir_000082_000169.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_3.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_4.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_3.js -> ../../html-full/search/related_4.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_sel.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_sel.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_sel.svg -> ../../html-full/search/mag_sel.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_6.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_6.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_6.js -> ../../html-full/search/groups_6.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_10.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_10.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_10.js -> ../../html-full/search/groups_10.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_0.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_0.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_0.js -> ../../html-full/search/pages_0.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_8.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_8.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_8.js -> ../../html-full/search/groups_8.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_3.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_3.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_3.js -> ../../html-full/search/groups_3.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_a.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_a.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_a.js -> ../../html-full/search/enums_a.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag.svg -> ../../html-full/search/mag.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_0.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_0.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_0.js -> ../../html-full/search/groups_0.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/typedefs_11.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/typedefs_11.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/typedefs_11.js -> ../../html-full/search/typedefs_11.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_14.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_14.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_14.js -> ../../html-full/search/enums_14.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_9.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_9.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_9.js -> ../../html-full/search/pages_9.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_19.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/functions_19.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_19.js -> ../../html-full/search/functions_19.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_0.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/defines_0.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_0.js -> ../../html-full/search/defines_0.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_d.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_f.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_d.js -> ../../html-full/search/related_f.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_c.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_c.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_c.js -> ../../html-full/search/groups_c.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_b.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/defines_e.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_b.js -> ../../html-full/search/defines_e.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_6.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_6.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_6.js -> ../../html-full/search/pages_6.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_f.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_f.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_f.js -> ../../html-full/search/groups_f.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_5.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_5.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_5.js -> ../../html-full/search/pages_5.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_10.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_11.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_10.js -> ../../html-full/search/pages_11.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_f.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_10.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_f.js -> ../../html-full/search/pages_10.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/close.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/close.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/close.svg -> ../../html-full/search/close.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_d.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_d.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_d.js -> ../../html-full/search/groups_d.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_1.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_1.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_1.js -> ../../html-full/search/groups_1.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_f.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_f.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_f.js -> ../../html-full/search/enums_f.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_6.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_8.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_6.js -> ../../html-full/search/related_8.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/search.css -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/search.css -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/search.css -> ../../html-full/search/search.css -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_5.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_5.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_5.js -> ../../html-full/search/groups_5.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_12.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enumvalues_13.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_12.js -> ../../html-full/search/enumvalues_13.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_b.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_b.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_b.js -> ../../html-full/search/groups_b.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_d.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_d.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_d.svg -> ../../html-full/search/mag_d.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_c.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_c.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_c.js -> ../../html-full/search/pages_c.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_4.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_4.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_4.js -> ../../html-full/search/pages_4.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_0.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_1.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_0.js -> ../../html-full/search/related_1.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_b.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_b.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_b.js -> ../../html-full/search/pages_b.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_d.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_e.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_d.js -> ../../html-full/search/pages_e.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_seld.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_seld.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_seld.svg -> ../../html-full/search/mag_seld.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_1a.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/all_1c.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_1a.js -> all_1c.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_e.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_e.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_e.js -> ../../html-full/search/groups_e.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_15.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_15.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_15.js -> ../../html-full/search/enums_15.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_2.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_2.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_2.js -> ../../html-full/search/groups_2.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_4.js -> 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_80.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_284.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_80.svg -> ../html-full/inherit_graph_284.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_40.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_149.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_40.svg -> ../html-full/inherit_graph_149.svg +absolute: 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/filenameoptionmanager_8h.xhtml -> ../html-lib/filenameoptionmanager_8h.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/selectionenums_8h.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/selectionenums_8h.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/selectionenums_8h.xhtml -> ../html-lib/selectionenums_8h.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1CoulombCalculator.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CoulombCalculator.xhtml +changed: 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_66.svg -> ../html-full/inherit_graph_240.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1EnergyAccumulator_3_01useEnergyGroups_00_01false_01_4-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnergyAccumulator_3_01useEnergyGroups_00_01false_01_4-members.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1EnergyAccumulator_3_01useEnergyGroups_00_01false_01_4-members.xhtml -> ../html-full/classgmx_1_1EnergyAccumulator_3_01useEnergyGroups_00_01false_01_4-members.xhtml +absolute: 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1InternalError-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1InternalError-members.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1InternalError-members.xhtml -> ../html-full/classgmx_1_1InternalError-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_226.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1041.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_226.svg -> ../html-full/inherit_graph_1041.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000145_000002.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000146_000002.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000145_000002.xhtml -> ../html-lib/dir_000146_000002.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_94.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_366.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_94.svg -> ../html-full/inherit_graph_366.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IdentityFormatter.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IdentityFormatter.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IdentityFormatter.xhtml -> ../html-full/classgmx_1_1IdentityFormatter.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_89.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_193.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_89.svg -> ../html-lib/inherit_graph_193.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/namespacemembers_func_v.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/namespacemembers_func_v.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/namespacemembers_func_v.xhtml -> ../html-lib/namespacemembers_func_v.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_29.png -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_59.png +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_29.png -> ../html-full/form_59.png +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_211.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_987.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_211.svg -> ../html-full/inherit_graph_987.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dynsections.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dynsections.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dynsections.js -> ../html-full/dynsections.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_159.svg -> 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structInteractionList-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structInteractionList-members.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structInteractionList-members.xhtml -> ../html-full/structInteractionList-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000166_000009.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000167_000009.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000166_000009.xhtml -> ../html-lib/dir_000167_000009.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1DataFileInfo-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1DataFileInfo-members.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1DataFileInfo-members.xhtml -> ../html-full/structgmx_1_1DataFileInfo-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/doxygen.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/doxygen.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/doxygen.svg -> ../html-full/doxygen.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000147_000002.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000148_000002.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000147_000002.xhtml -> ../html-lib/dir_000148_000002.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/exponentialdistribution_8h__dep__incl.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/exponentialdistribution_8h__dep__incl.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/exponentialdistribution_8h__dep__incl.svg -> ../html-lib/exponentialdistribution_8h__dep__incl.svg +absolute: 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000091_000002.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000092_000002.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000091_000002.xhtml -> ../html-lib/dir_000092_000002.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FileNameOption__coll__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileNameOption__coll__graph.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FileNameOption__coll__graph.svg -> ../html-full/classgmx_1_1FileNameOption__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000159_000092.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000160_000093.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000159_000092.xhtml -> ../html-full/dir_000160_000093.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/docd.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/docd.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/docd.svg -> ../html-full/docd.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/register_8h.xhtml -> 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SimulatorEnv-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimulatorEnv-members.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SimulatorEnv-members.xhtml -> ../html-full/classgmx_1_1SimulatorEnv-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_21.png -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_34.png +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_21.png -> ../html-full/form_34.png +absolute: 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_20_dark.png -> ../html-full/form_33_dark.png +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__mapping.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__mapping.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__mapping.xhtml -> ../html-full/structt__mapping.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_1_dark.png -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_1_dark.png +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_1_dark.png -> 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_88.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_352.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_88.svg -> ../html-full/inherit_graph_352.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000003_000007.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000003_000007.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000003_000007.xhtml -> ../html-lib/dir_000003_000007.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_106.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_249.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_106.svg -> ../html-lib/inherit_graph_249.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/msc_inline_mscgraph_2.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/msc_inline_mscgraph_2.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/msc_inline_mscgraph_2.svg -> ../html-full/msc_inline_mscgraph_2.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000140_000045.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000141_000045.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000140_000045.xhtml -> ../html-lib/dir_000141_000045.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/setatoms_8h.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/setatoms_8h.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/setatoms_8h.xhtml -> ../html-lib/setatoms_8h.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_128.svg 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/pages.xhtml -> ../html-full/pages.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/uniformrealdistribution_8h__incl.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/uniformrealdistribution_8h__incl.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/uniformrealdistribution_8h__incl.svg -> ../html-full/uniformrealdistribution_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000131_000062.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000132_000063.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000131_000062.xhtml -> ../html-lib/dir_000132_000063.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_157.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_661.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_157.svg -> ../html-full/inherit_graph_661.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/topologyinformation_8h__incl.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/topologyinformation_8h__incl.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/topologyinformation_8h__incl.svg -> ../html-full/topologyinformation_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataBinAverageModule__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataBinAverageModule__coll__graph.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataBinAverageModule__inherit__graph.svg -> ../html-full/classgmx_1_1AnalysisDataBinAverageModule__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_45.svg -> 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1SimulatorStateData-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1SimulatorStateData-members.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1SimulatorStateData-members.xhtml -> ../html-full/structgmx_1_1SimulatorStateData-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1GammaDistribution-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1GammaDistribution-members.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1GammaDistribution-members.xhtml 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1MembedHolder-members.xhtml -> ../html-full/classgmx_1_1MembedHolder-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataValue-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataValue-members.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataValue-members.xhtml -> ../html-full/classgmx_1_1AnalysisDataValue-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1CommandLineParser-members.xhtml -> 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_154.svg -> ../html-full/inherit_graph_653.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1DiagonalMasker_3_01nR_00_01kernelLayout_00_01KernelLayoutClusterRatio_1_1JSizeIsHalfISize_01_4-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DiagonalMasker_3_01nR_00_01kernelLayout_00_01KernelLayoutClusterRatio_1_1JSizeIsHalfISize_01_4-members.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1DiagonalMasker_3_01nR_00_01kernelLayout_00_01KernelLayoutClusterRatio_1_1JSizeIsHalfISize_01_4-members.xhtml -> 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1nbnxn__cj__t-members.xhtml -> ../html-full/structgmx_1_1nbnxn__cj__t-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/namespacemembers_func_x.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/namespacemembers_func_x.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/namespacemembers_func_x.xhtml -> ../html-full/namespacemembers_func_x.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_255.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1152.svg +changed: 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1LennardJonesCalculator.xhtml -> ../html-full/classgmx_1_1LennardJonesCalculator.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FileIOError-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileIOError-members.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FileIOError-members.xhtml -> ../html-full/classgmx_1_1FileIOError-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_245.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1114.svg +changed: 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classPmeSolve-members.xhtml -> ../html-full/classPmeSolve-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1StringToEnumValueConverter-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StringToEnumValueConverter-members.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1StringToEnumValueConverter-members.xhtml -> ../html-full/classgmx_1_1StringToEnumValueConverter-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_197.svg -> 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classIListProxy-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classIListProxy-members.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classIListProxy-members.xhtml -> ../html-full/classIListProxy-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_144.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_353.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_144.svg -> ../html-lib/inherit_graph_353.svg +absolute: 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1UserInputError__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1UserInputError__inherit__graph.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1UserInputError__inherit__graph.svg -> ../html-full/classgmx_1_1UserInputError__inherit__graph.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_70.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_249.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_70.svg -> ../html-full/inherit_graph_249.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/msc_inline_mscgraph_3.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/msc_inline_mscgraph_8.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/msc_inline_mscgraph_3.svg -> ../html-full/msc_inline_mscgraph_8.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1EnergyAccumulator_3_01useEnergyGroups_00_01false_01_4.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnergyAccumulator_3_01useEnergyGroups_00_01false_01_4.xhtml +changed: 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisNeighborhoodPairSearch-members.xhtml -> ../html-full/classgmx_1_1AnalysisNeighborhoodPairSearch-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_250.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1127.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_250.svg -> ../html-full/inherit_graph_1127.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/abstractsection_8h.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/abstractsection_8h.xhtml +changed: 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_1a.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/all_1c.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_1a.js -> ../../html-lib/search/all_1c.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_c.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_c.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_c.js -> ../../html-lib/search/enums_c.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_9.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_9.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_9.js -> ../../html-lib/search/enums_9.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_15.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_15.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_15.js -> ../../html-full/search/enums_15.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_a.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_d.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_a.js -> ../../html-lib/search/defines_d.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/variables_9.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/variables_9.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/variables_9.js -> ../../html-lib/search/variables_9.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_9.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_c.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_9.js -> ../../html-lib/search/defines_c.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/typedefs_13.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/typedefs_13.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/typedefs_13.js -> ../../html-lib/search/typedefs_13.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/close.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/close.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/close.svg -> ../../html-full/search/close.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/typedefs_11.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/typedefs_11.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/typedefs_11.js -> ../../html-full/search/typedefs_11.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_13.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_13.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_13.js -> ../../html-lib/search/enumvalues_13.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/search.css -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/search.css +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/search.css -> ../../html-full/search/search.css +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_7.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_9.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_7.js -> ../../html-lib/search/defines_9.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_sel.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_sel.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_sel.svg -> ../../html-full/search/mag_sel.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_1b.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/all_1d.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_1b.js -> all_1d.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/all_1c.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/all_1c.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/all_1c.js -> ../../html-lib/search/all_1c.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag.svg -> ../../html-full/search/mag.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_f.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_f.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_f.js -> ../../html-full/search/enums_f.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_0.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/defines_0.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_0.js -> ../../html-full/search/defines_0.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/variables_a.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/variables_a.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/variables_a.js -> ../../html-lib/search/variables_a.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_14.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_14.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_14.js -> ../../html-lib/search/enumvalues_14.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_13.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_13.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_13.js -> ../../html-full/search/enums_13.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_a.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_a.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_a.js -> ../../html-lib/search/functions_a.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_9.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_9.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_9.js -> ../../html-lib/search/enumvalues_9.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/pages_9.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_c.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/pages_9.js -> ../../html-full/search/pages_c.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/classes_9.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/classes_9.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/classes_9.js -> ../../html-lib/search/classes_9.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_d.svg -> 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ThreeFry2x64Fast-members.xhtml -> ../html-full/classgmx_1_1ThreeFry2x64Fast-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/cmdlinemodule_8h__incl.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/cmdlinemodule_8h__incl.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/cmdlinemodule_8h__incl.svg -> ../html-full/cmdlinemodule_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_11.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_51.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_11.svg -> ../html-full/inherit_graph_51.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1NotImplementedError__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1NotImplementedError__coll__graph.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1NotImplementedError__inherit__graph.svg -> ../html-full/classgmx_1_1NotImplementedError__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/msc_inline_mscgraph_10.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/msc_inline_mscgraph_15.svg 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1NotImplementedError-members.xhtml -> ../html-full/classgmx_1_1NotImplementedError-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_17.png -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_30.png +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_17.png -> ../html-full/form_30.png +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_249.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1125.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_249.svg -> ../html-full/inherit_graph_1125.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SimulationSignaller-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimulationSignaller-members.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SimulationSignaller-members.xhtml -> ../html-full/classgmx_1_1SimulationSignaller-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classWarningHandler-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classWarningHandler-members.xhtml 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_18_dark.png -> ../html-full/form_31_dark.png +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/localatomsetdata_8h__incl.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/localatomsetdata_8h__incl.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/localatomsetdata_8h__incl.svg -> ../html-lib/localatomsetdata_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structInteractionList.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structInteractionList.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structInteractionList.xhtml -> ../html-full/structInteractionList.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ElementNotFoundError__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ElementNotFoundError__coll__graph.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ElementNotFoundError__inherit__graph.svg -> ../html-full/classgmx_1_1ElementNotFoundError__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1RocfftPlan-members.xhtml -> 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structSystemMomenta.xhtml -> ../html-full/structSystemMomenta.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_86.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_299.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_86.svg -> ../html-full/inherit_graph_299.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structdf__history__t-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structdf__history__t-members.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structdf__history__t-members.xhtml -> ../html-full/structdf__history__t-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000005_000026.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000005_000026.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000005_000026.xhtml -> ../html-lib/dir_000005_000026.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000020_000168.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000020_000169.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000020_000168.xhtml -> ../html-full/dir_000020_000169.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ICommandLineOptionsModule-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ICommandLineOptionsModule-members.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ICommandLineOptionsModule-members.xhtml -> ../html-full/classgmx_1_1ICommandLineOptionsModule-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SimulationAlgorithmSetupError__inherit__graph.svg -> 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__nblist_1_1IEntry-members.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__nblist_1_1IEntry-members.xhtml -> ../html-full/structt__nblist_1_1IEntry-members.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_566.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1057.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_566.svg -> ../html-full/inherit_graph_1057.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_427.svg -> 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absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_430.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_744.svg changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_430.svg -> ../html-full/inherit_graph_744.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_44_dark.png -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_58_dark.png -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_44_dark.png -> ../html-full/form_58_dark.png -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_62.svg -> 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../html-full/classgmx_1_1test_1_1OutputSelectorDeathTest__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structMoleculePatchDatabase-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structMoleculePatchDatabase-members.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structMoleculePatchDatabase-members.xhtml -> ../html-full/structMoleculePatchDatabase-members.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/functions.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/functions__.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/functions.xhtml -> ../html-full/functions__.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_b1cc3c1f7e4ffa781d72a73ef80cd151_dep.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_b1cc3c1f7e4ffa781d72a73ef80cd151_dep.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_b1cc3c1f7e4ffa781d72a73ef80cd151_dep.svg -> ../html-full/dir_b1cc3c1f7e4ffa781d72a73ef80cd151_dep.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionValueConverterSimple-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionValueConverterSimple-members.xhtml -changed: 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../html-full/dir_5c77c9cbe1c15cead2d534c2f9c41bfa_dep.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AbstractAnalysisData-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AbstractAnalysisData-members.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AbstractAnalysisData-members.xhtml -> ../html-full/classgmx_1_1AbstractAnalysisData-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1AnalysisDataTestInputFrame-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1AnalysisDataTestInputFrame-members.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1AnalysisDataTestInputFrame-members.xhtml -> ../html-full/classgmx_1_1test_1_1AnalysisDataTestInputFrame-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IKeyValueTreeTransformRules.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IKeyValueTreeTransformRules.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IKeyValueTreeTransformRules.xhtml -> ../html-full/classgmx_1_1IKeyValueTreeTransformRules.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/edsam_8h__incl.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/edsam_8h__incl.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/edsam_8h__incl.svg -> ../html-full/edsam_8h__incl.svg absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_307.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_534.svg changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_307.svg -> ../html-full/inherit_graph_534.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_206.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_370.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_206.svg -> ../html-full/inherit_graph_370.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionStorageTemplateSimple__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionStorageTemplateSimple__coll__graph.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionStorageTemplateSimple__inherit__graph.svg -> ../html-full/classgmx_1_1OptionStorageTemplateSimple__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/src_2gromacs_2mimic_2utilities_8h__incl.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/src_2gromacs_2mimic_2utilities_8h__incl.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/src_2gromacs_2mimic_2utilities_8h__incl.svg -> ../html-full/src_2gromacs_2mimic_2utilities_8h__incl.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structFEPStateValue.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structFEPStateValue.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structFEPStateValue.xhtml -> ../html-full/structFEPStateValue.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Options__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Options__coll__graph.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Options__inherit__graph.svg -> ../html-full/classgmx_1_1Options__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LoggerOwner-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LoggerOwner-members.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LoggerOwner-members.xhtml -> ../html-full/classgmx_1_1LoggerOwner-members.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_452.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_768.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_452.svg -> ../html-full/inherit_graph_768.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AbstractAnalysisArrayData__coll__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AbstractAnalysisArrayData__coll__graph.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AbstractAnalysisArrayData__coll__graph.svg -> ../html-full/classgmx_1_1AbstractAnalysisArrayData__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ISerializer-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ISerializer-members.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ISerializer-members.xhtml -> ../html-full/classgmx_1_1ISerializer-members.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1layout__right_1_1mapping-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1layout__right_1_1mapping-members.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1layout__right_1_1mapping-members.xhtml -> ../html-full/classgmx_1_1layout__right_1_1mapping-members.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1OpenClTraits_3_01cl__program_01_4__coll__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1OpenClTraits_3_01cl__program_01_4__coll__graph.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1OpenClTraits_3_01cl__program_01_4__coll__graph.svg -> ../html-full/structgmx_1_1OpenClTraits_3_01cl__program_01_4__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/page_simd.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/page_simd.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/page_simd.xhtml -> ../html-full/page_simd.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FileIOError__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileIOError__coll__graph.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FileIOError__inherit__graph.svg -> ../html-full/classgmx_1_1FileIOError__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/msc_inline_mscgraph_14.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/msc_inline_mscgraph_14.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/msc_inline_mscgraph_14.svg -> ../html-full/msc_inline_mscgraph_14.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_57.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_147.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_57.svg -> ../html-full/inherit_graph_147.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/msc_inline_mscgraph_19.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/msc_inline_mscgraph_19.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/msc_inline_mscgraph_19.svg -> ../html-full/msc_inline_mscgraph_19.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ForceBuffers-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ForceBuffers-members.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ForceBuffers-members.xhtml -> ../html-full/classgmx_1_1ForceBuffers-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1OpenClTraits_3_01cl__context_01_4__coll__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1OpenClTraits_3_01cl__context_01_4__coll__graph.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1OpenClTraits_3_01cl__context_01_4__coll__graph.svg -> ../html-full/structgmx_1_1OpenClTraits_3_01cl__context_01_4__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/typetraits_8h__incl.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/typetraits_8h__incl.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/typetraits_8h__incl.svg -> ../html-full/typetraits_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classGpuRegionTimerImpl-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classGpuRegionTimerImpl-members.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classGpuRegionTimerImpl-members.xhtml -> ../html-full/classGpuRegionTimerImpl-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_415.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_706.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_415.svg -> ../html-full/inherit_graph_706.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimpleHelpTopic-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimpleHelpTopic-members.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimpleHelpTopic-members.xhtml -> ../html-full/classgmx_1_1SimpleHelpTopic-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_722cc9c213a4257cb0b17841f3a71d25.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_722cc9c213a4257cb0b17841f3a71d25.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_722cc9c213a4257cb0b17841f3a71d25.xhtml -> ../html-full/dir_722cc9c213a4257cb0b17841f3a71d25.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1NonbondedBenchmarkInfo-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1NonbondedBenchmarkInfo-members.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1NonbondedBenchmarkInfo-members.xhtml -> ../html-full/classgmx_1_1NonbondedBenchmarkInfo-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structSystemMomentum.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structSystemMomentum.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structSystemMomentum.xhtml -> ../html-full/structSystemMomentum.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LennardJonesCalculator_3_01true_00_01InteractionModifiers_1_1PotShift_01_4-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LennardJonesCalculator_3_01true_00_01InteractionModifiers_1_1PotShift_01_4-members.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LennardJonesCalculator_3_01true_00_01InteractionModifiers_1_1PotShift_01_4-members.xhtml -> ../html-full/classgmx_1_1LennardJonesCalculator_3_01true_00_01InteractionModifiers_1_1PotShift_01_4-members.xhtml +absolute: 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_63.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_153.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_63.svg -> ../html-full/inherit_graph_153.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_334.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_568.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_334.svg -> ../html-full/inherit_graph_568.svg -absolute: 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-absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_051edbf3de11cf568168f65483ae264b.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_051edbf3de11cf568168f65483ae264b.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_051edbf3de11cf568168f65483ae264b.xhtml -> ../html-full/dir_051edbf3de11cf568168f65483ae264b.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structMoleculePatch-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structMoleculePatch-members.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structMoleculePatch-members.xhtml -> ../html-full/structMoleculePatch-members.xhtml absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SetForces-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetForces-members.xhtml changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SetForces-members.xhtml -> ../html-full/classgmx_1_1SetForces-members.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_96ab0e0c3487cfe17417b7953707b649.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_96ab0e0c3487cfe17417b7953707b649.xhtml -changed: 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_35_dark.png -> ../html-full/form_37_dark.png +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ICommandLineModule-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ICommandLineModule-members.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ICommandLineModule-members.xhtml -> ../html-full/classgmx_1_1ICommandLineModule-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1PotentialPointData.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1PotentialPointData.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1PotentialPointData.xhtml -> ../html-full/classgmx_1_1PotentialPointData.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetAtomsUnSupportedFiles__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1SetAtomsUnSupportedFiles__inherit__graph.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetAtomsUnSupportedFiles__inherit__graph.svg -> ../html-full/classgmx_1_1test_1_1SetAtomsUnSupportedFiles__inherit__graph.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/tableinput_8h__incl.svg -> 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1CrystallographicLabels-members.xhtml -> ../html-full/structgmx_1_1CrystallographicLabels-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1RepeatingOptionSectionHandle__coll__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1RepeatingOptionSectionHandle__coll__graph.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1RepeatingOptionSectionHandle__coll__graph.svg -> ../html-full/classgmx_1_1RepeatingOptionSectionHandle__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_142.svg -> 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-> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_c18565c80c0a9a14eccbb55755bf1c7f_dep.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_c18565c80c0a9a14eccbb55755bf1c7f_dep.svg -> ../html-full/dir_c18565c80c0a9a14eccbb55755bf1c7f_dep.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1MembedHolder.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MembedHolder.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1MembedHolder.xhtml -> ../html-full/classgmx_1_1MembedHolder.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/legacymdrunoptions_8h__incl.svg -> 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_1.js -> ../../html-full/search/pages_1.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_a.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_c.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_a.js -> ../../html-full/search/related_c.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_6.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_8.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_6.js -> 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_3.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_3.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_3.js -> ../../html-full/search/groups_3.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_4.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_4.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_4.js -> ../../html-full/search/pages_4.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_seld.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_seld.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_seld.svg -> ../../html-full/search/mag_seld.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_d.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_d.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_d.js -> ../../html-full/search/groups_d.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_1a.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/all_1c.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_1a.js -> all_1c.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_e.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_e.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_e.js -> ../../html-full/search/groups_e.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_15.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_15.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_15.js -> ../../html-full/search/enums_15.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_0.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_0.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_0.js -> ../../html-full/search/groups_0.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_a.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_a.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_a.js -> ../../html-full/search/enums_a.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_10.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_10.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_10.js -> ../../html-full/search/groups_10.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_8.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_8.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_8.js -> ../../html-full/search/groups_8.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/close.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/close.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/close.svg -> ../../html-full/search/close.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_d.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_f.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_d.js -> ../../html-full/search/related_f.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_7.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_7.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_7.js -> ../../html-full/search/groups_7.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_b.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_b.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_b.js -> ../../html-full/search/pages_b.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_2.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_2.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_2.js -> ../../html-full/search/groups_2.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_8.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/defines_a.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_8.js -> ../../html-full/search/defines_a.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/typedefs_11.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/typedefs_11.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/typedefs_11.js -> ../../html-full/search/typedefs_11.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_6.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_6.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_6.js -> ../../html-full/search/pages_6.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_11.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_12.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_11.js -> ../../html-full/search/pages_12.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_c.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_c.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_c.js -> ../../html-full/search/groups_c.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/search.css -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/search.css +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/search.css -> ../../html-full/search/search.css +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_c.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_c.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_c.js -> ../../html-full/search/pages_c.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_1.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_1.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_1.js -> ../../html-full/search/groups_1.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_sel.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_sel.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_sel.svg -> ../../html-full/search/mag_sel.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_1b.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/all_1d.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_1b.js -> all_1d.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_10.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_11.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_10.js -> ../../html-full/search/pages_11.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_6.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_6.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_6.js -> ../../html-full/search/groups_6.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_f.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_10.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_f.js -> ../../html-full/search/pages_10.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_b.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_b.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_b.js -> ../../html-full/search/groups_b.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_5.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_5.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_5.js -> ../../html-full/search/groups_5.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_4.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_4.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_4.js -> ../../html-full/search/groups_4.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_3.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_4.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_3.js -> ../../html-full/search/related_4.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_12.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enumvalues_13.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_12.js -> ../../html-full/search/enumvalues_13.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_f.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_f.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_f.js -> ../../html-full/search/groups_f.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag.svg -> ../../html-full/search/mag.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_f.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_f.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_f.js -> ../../html-full/search/enums_f.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_4.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_5.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_4.js -> ../../html-full/search/related_5.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_5.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_7.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_5.js -> ../../html-full/search/related_7.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_0.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/defines_0.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_0.js -> ../../html-full/search/defines_0.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_13.js -> 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_d.js -> ../../html-full/search/pages_e.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_9.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_9.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_9.js -> ../../html-full/search/pages_9.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_9.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_9.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_9.js -> 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1GaussianSpreadKernelParameters.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1GaussianSpreadKernelParameters.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1GaussianSpreadKernelParameters.xhtml -> ../html-full/structgmx_1_1GaussianSpreadKernelParameters.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_19_dark.png -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_19_dark.png +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_19_dark.png -> ../html-full/form_19_dark.png +absolute: 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ExponentialDistribution-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ExponentialDistribution-members.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ExponentialDistribution-members.xhtml -> ../html-full/classgmx_1_1ExponentialDistribution-members.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_54.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_178.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_54.svg -> ../html-full/inherit_graph_178.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structSettleWaterTopology.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structSettleWaterTopology.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structSettleWaterTopology.xhtml -> ../html-full/structSettleWaterTopology.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_7.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_42.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_7.svg -> ../html-full/inherit_graph_42.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataFrameRef-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataFrameRef-members.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataFrameRef-members.xhtml -> ../html-full/classgmx_1_1AnalysisDataFrameRef-members.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/pbcenums_8h.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pbcenums_8h.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/pbcenums_8h.xhtml -> ../html-lib/pbcenums_8h.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SimulationAlgorithmSetupError-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimulationAlgorithmSetupError-members.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SimulationAlgorithmSetupError-members.xhtml -> ../html-full/classgmx_1_1SimulationAlgorithmSetupError-members.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_14.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_14.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_14.js -> ../../html-lib/search/enumvalues_14.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_sel.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_sel.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_sel.svg -> ../../html-full/search/mag_sel.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_a.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_d.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_a.js -> ../../html-lib/search/defines_d.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag.svg -> ../../html-full/search/mag.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_9.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_9.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_9.js -> ../../html-lib/search/enumvalues_9.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/typedefs_11.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/typedefs_11.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/typedefs_11.js -> ../../html-full/search/typedefs_11.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/pages_9.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_c.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/pages_9.js -> ../../html-full/search/pages_c.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_0.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/defines_0.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_0.js -> ../../html-full/search/defines_0.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/variables_a.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/variables_a.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/variables_a.js -> ../../html-lib/search/variables_a.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_a.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_a.js -changed: 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../../html-full/search/enums_f.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/all_1c.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/all_1c.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/all_1c.js -> ../../html-lib/search/all_1c.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/search.css -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/search.css -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/search.css -> ../../html-full/search/search.css -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/typedefs_13.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/typedefs_13.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/typedefs_13.js -> ../../html-lib/search/typedefs_13.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_9.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_9.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_9.js -> ../../html-lib/search/enums_9.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_13.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_13.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_13.js -> ../../html-lib/search/enumvalues_13.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_6.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_6.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_6.js -> ../../html-lib/search/defines_6.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_d.svg -> 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-changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/namespacemembers_func_v.xhtml -> ../html-lib/namespacemembers_func_v.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1PairsearchWork-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1PairsearchWork-members.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1PairsearchWork-members.xhtml -> ../html-full/structgmx_1_1PairsearchWork-members.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/cmdlineparser_8h__incl.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/cmdlineparser_8h__incl.svg -changed: 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/selectionoptionbehavior_8h__incl.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/selectionoptionbehavior_8h__incl.svg -> ../html-full/selectionoptionbehavior_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000111_000069.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000111_000069.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000111_000069.xhtml -> ../html-full/dir_000111_000069.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1PageAlignedAllocationPolicy-members.xhtml -> 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IntegerOption-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IntegerOption-members.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IntegerOption-members.xhtml -> ../html-full/classgmx_1_1IntegerOption-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_38_dark.png -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_40_dark.png +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_38_dark.png -> ../html-full/form_40_dark.png +absolute: 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/mp11_8h__incl.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/mp11_8h__incl.svg -> ../html-full/mp11_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Simd4Double-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Simd4Double-members.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Simd4Double-members.xhtml -> ../html-full/classgmx_1_1Simd4Double-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_17cbbc99af1269e66445656231b09878.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_17cbbc99af1269e66445656231b09878.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_17cbbc99af1269e66445656231b09878.xhtml -> ../html-full/dir_17cbbc99af1269e66445656231b09878.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_31.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_75.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_31.svg -> ../html-full/inherit_graph_75.svg absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/_sources/release-notes/2025/major/api.rst.txt -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/_sources/release-notes/2024/major/api.rst.txt changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/_sources/release-notes/2025/major/api.rst.txt -> ../../2024/major/api.rst.txt dh_bash-completion -i @@ -395563,8 +395605,8 @@ dpkg-gencontrol: warning: Depends field of package libgromacs-dev: substitution variable ${shlibs:Depends} used, but is not defined dh_md5sums -a dh_builddeb -a -dpkg-deb: building package 'gromacs' in '../gromacs_2025.2-1_amd64.deb'. dpkg-deb: building package 'gromacs-dbgsym' in '../gromacs-dbgsym_2025.2-1_amd64.deb'. +dpkg-deb: building package 'gromacs' in '../gromacs_2025.2-1_amd64.deb'. dpkg-deb: building package 'libgromacs10-dbgsym' in '../libgromacs10-dbgsym_2025.2-1_amd64.deb'. dpkg-deb: building package 'libgromacs10' in '../libgromacs10_2025.2-1_amd64.deb'. dpkg-deb: building package 'libgromacs-dev' in '../libgromacs-dev_2025.2-1_amd64.deb'. @@ -395578,12 +395620,14 @@ dpkg-buildpackage: info: binary-only upload (no source included) dpkg-genchanges: info: including full source code in upload I: copying local configuration +I: user script /srv/workspace/pbuilder/3968686/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/3968686/tmp/hooks/B01_cleanup finished I: unmounting dev/ptmx filesystem I: unmounting dev/pts filesystem I: unmounting dev/shm filesystem I: unmounting proc filesystem I: unmounting sys filesystem I: cleaning the build env -I: removing directory /srv/workspace/pbuilder/3161808 and its subdirectories -I: Current time: Fri Aug 29 09:39:09 -12 2025 -I: pbuilder-time-stamp: 1756503549 +I: removing directory /srv/workspace/pbuilder/3968686 and its subdirectories +I: Current time: Fri Oct 2 18:46:51 +14 2026 +I: pbuilder-time-stamp: 1790916411